(4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

C29H30N2O2 — CID 6539936

IUPAC(4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C29H30N2O2/c1-2-3-6-21-9-13-23(14-10-21)29(33)30-18-17-26-25-7-4-5-8-27(25)31(28(26)20-30)19-22-11-15-24(32)16-12-22/h4-5,7-16,32H,2-3,6,17-20H2,1H3
InChIKeyUPBDXKQXRMRMOL-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.94
Rot. Bonds6

About (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

(4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539936) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539936
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIInChI=1S/C29H30N2O2/c1-2-3-6-21-9-13-23(14-10-21)29(33)30-18-17-26-25-7-4-5-8-27(25)31(28(26)20-30)19-22-11-15-24(32)16-12-22/h4-5,7-16,32H,2-3,6,17-20H2,1H3
InChIKeyUPBDXKQXRMRMOL-UHFFFAOYSA-N
XLogP5.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone 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 (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539936) is (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is CCCCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1.
What is the InChIKey of (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is UPBDXKQXRMRMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-2-3-6-21-9-13-23(14-10-21)29(33)30-18-17-26-25-7-4-5-8-27(25)31(28(26)20-30)19-22-11-15-24(32)16-12-22/h4-5,7-16,32H,2-3,6,17-20H2,1H3.
What are the key properties of (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 438.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).