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

C26H24N2O3 — CID 6539947

IUPAC(4-hydroxy-3-methylphenyl)-[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)ccc1O
InChIInChI=1S/C26H24N2O3/c1-17-14-19(8-11-25(17)30)26(31)27-13-12-22-21-4-2-3-5-23(21)28(24(22)16-27)15-18-6-9-20(29)10-7-18/h2-11,14,29-30H,12-13,15-16H2,1H3
InChIKeySPODNTXMIFLQLS-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.61
Rot. Bonds3

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

(4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539947) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539947
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(4-hydroxy-3-methylphenyl)-[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)ccc1O
InChIInChI=1S/C26H24N2O3/c1-17-14-19(8-11-25(17)30)26(31)27-13-12-22-21-4-2-3-5-23(21)28(24(22)16-27)15-18-6-9-20(29)10-7-18/h2-11,14,29-30H,12-13,15-16H2,1H3
InChIKeySPODNTXMIFLQLS-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'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539947) is (4-hydroxy-3-methylphenyl)-[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-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-hydroxy-3-methylphenyl)-[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)ccc1O.
What is the InChIKey of (4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is SPODNTXMIFLQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17-14-19(8-11-25(17)30)26(31)27-13-12-22-21-4-2-3-5-23(21)28(24(22)16-27)15-18-6-9-20(29)10-7-18/h2-11,14,29-30H,12-13,15-16H2,1H3.
What are the key properties of (4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-hydroxy-3-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 (4-hydroxy-3-methylphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).