Summary

IMPPAT Phytochemical identifier: IMPHY014059

Phytochemical name: (1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde

Synonymous chemical names:
14-formyldihydrorutaecarpine

External chemical identifiers:
CID:5317369, ZINC:ZINC000013480260

---

Chemical structure information

SMILES:
O=CN1c2ccccc2C(=O)N2[C@H]1c1[nH]c3c(c1CC2)cccc3

InChI:
InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1

InChIKey:
JUVKOVVIBPSXTO-GOSISDBHSA-N

DeepSMILES:
O=CNcccccc6C=O)N[C@H]%10c[nH]ccc5CC9)))cccc6

Functional groups:
c[C@H]1N(C=O)ccC(=O)N1C, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.232

---

Chemical structure download