(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C17H18N2 — CID 13014393

IUPAC(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESc1ccc(N2c3ccccc3[C@@H]3CNCC[C@@H]32)cc1
InChIInChI=1S/C17H18N2/c1-2-6-13(7-3-1)19-16-9-5-4-8-14(16)15-12-18-11-10-17(15)19/h1-9,15,17-18H,10-12H2/t15-,17-/m0/s1
InChIKeyCJWPRFAPIUPOSX-RDJZCZTQSA-N
MW250.35 g/mol
LogP3.28
Rot. Bonds1

About (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 13014393) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID13014393
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESc1ccc(N2c3ccccc3[C@@H]3CNCC[C@@H]32)cc1
InChIInChI=1S/C17H18N2/c1-2-6-13(7-3-1)19-16-9-5-4-8-14(16)15-12-18-11-10-17(15)19/h1-9,15,17-18H,10-12H2/t15-,17-/m0/s1
InChIKeyCJWPRFAPIUPOSX-RDJZCZTQSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 13014393) is (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is c1ccc(N2c3ccccc3[C@@H]3CNCC[C@@H]32)cc1.
What is the InChIKey of (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is CJWPRFAPIUPOSX-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H18N2/c1-2-6-13(7-3-1)19-16-9-5-4-8-14(16)15-12-18-11-10-17(15)19/h1-9,15,17-18H,10-12H2/t15-,17-/m0/s1.
What are the key properties of (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 250.35 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 13014393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).