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

C26H24N2O3 — CID 6539945

IUPAC(2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)c(O)c1
InChIInChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3
InChIKeyZITQQXWDPRWBLK-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.61
Rot. Bonds3

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

(2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539945) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539945
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)c(O)c1
InChIInChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3
InChIKeyZITQQXWDPRWBLK-UHFFFAOYSA-N
XLogP4.61
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-4-methylphenyl)-[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 (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539945) is (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is ZITQQXWDPRWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3.
What are the key properties of (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 412.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).