9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide

C26H25N3O — CID 18788163

IUPAC9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2)c1
InChIInChI=1S/C26H25N3O/c1-19-8-7-11-21(16-19)27-26(30)28-15-14-23-22-12-5-6-13-24(22)29(25(23)18-28)17-20-9-3-2-4-10-20/h2-13,16H,14-15,17-18H2,1H3,(H,27,30)
InChIKeyGINQAFWRNUMSHY-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.59
Rot. Bonds3

About 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide

9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide (PubChem CID 18788163) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
PubChem CID18788163
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
SMILESCc1cccc(NC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2)c1
InChIInChI=1S/C26H25N3O/c1-19-8-7-11-21(16-19)27-26(30)28-15-14-23-22-12-5-6-13-24(22)29(25(23)18-28)17-20-9-3-2-4-10-20/h2-13,16H,14-15,17-18H2,1H3,(H,27,30)
InChIKeyGINQAFWRNUMSHY-UHFFFAOYSA-N
XLogP5.59
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide (CID 18788163) is 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide is Cc1cccc(NC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)C2)c1.
What is the InChIKey of 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
The InChIKey is GINQAFWRNUMSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-19-8-7-11-21(16-19)27-26(30)28-15-14-23-22-12-5-6-13-24(22)29(25(23)18-28)17-20-9-3-2-4-10-20/h2-13,16H,14-15,17-18H2,1H3,(H,27,30).
What are the key properties of 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide?
9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 18788163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).