N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide

C31H31N3O3 — CID 44760985

IUPACN-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)C1CCCCC1C(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C31H31N3O3/c35-30(32-21-9-8-12-23(19-21)37-22-10-2-1-3-11-22)26-14-4-5-15-27(26)31(36)34-18-17-25-24-13-6-7-16-28(24)33-29(25)20-34/h1-3,6-13,16,19,26-27,33H,4-5,14-15,17-18,20H2,(H,32,35)
InChIKeyIXIUBJYCPHSLTM-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.29
Rot. Bonds5

About N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide

N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide (PubChem CID 44760985) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide
PubChem CID44760985
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)C1CCCCC1C(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C31H31N3O3/c35-30(32-21-9-8-12-23(19-21)37-22-10-2-1-3-11-22)26-14-4-5-15-27(26)31(36)34-18-17-25-24-13-6-7-16-28(24)33-29(25)20-34/h1-3,6-13,16,19,26-27,33H,4-5,14-15,17-18,20H2,(H,32,35)
InChIKeyIXIUBJYCPHSLTM-UHFFFAOYSA-N
XLogP6.29
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide 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 N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide (CID 44760985) is N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)C1CCCCC1C(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is IXIUBJYCPHSLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c35-30(32-21-9-8-12-23(19-21)37-22-10-2-1-3-11-22)26-14-4-5-15-27(26)31(36)34-18-17-25-24-13-6-7-16-28(24)33-29(25)20-34/h1-3,6-13,16,19,26-27,33H,4-5,14-15,17-18,20H2,(H,32,35).
What are the key properties of N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide?
N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenoxyphenyl)-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 44760985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).