(4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

C27H26N2O3 — CID 6539950

IUPAC(4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc(C)c1O
InChIInChI=1S/C27H26N2O3/c1-17-13-20(14-18(2)26(17)31)27(32)28-12-11-23-22-5-3-4-6-24(22)29(25(23)16-28)15-19-7-9-21(30)10-8-19/h3-10,13-14,30-31H,11-12,15-16H2,1-2H3
InChIKeyRTAXQEFKCLFSDS-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.92
Rot. Bonds3

About (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

(4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539950) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539950
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESCc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc(C)c1O
InChIInChI=1S/C27H26N2O3/c1-17-13-20(14-18(2)26(17)31)27(32)28-12-11-23-22-5-3-4-6-24(22)29(25(23)16-28)15-19-7-9-21(30)10-8-19/h3-10,13-14,30-31H,11-12,15-16H2,1-2H3
InChIKeyRTAXQEFKCLFSDS-UHFFFAOYSA-N
XLogP4.92
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539950) is (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is Cc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc(C)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is RTAXQEFKCLFSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-17-13-20(14-18(2)26(17)31)27(32)28-12-11-23-22-5-3-4-6-24(22)29(25(23)16-28)15-19-7-9-21(30)10-8-19/h3-10,13-14,30-31H,11-12,15-16H2,1-2H3.
What are the key properties of (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 426.52 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).