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

C25H22N2O3 — CID 6539943

IUPAC(3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cccc(O)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O3/c28-19-10-8-17(9-11-19)15-27-23-7-2-1-6-21(23)22-12-13-26(16-24(22)27)25(30)18-4-3-5-20(29)14-18/h1-11,14,28-29H,12-13,15-16H2
InChIKeyLWHRMBIWUGECPV-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.30
Rot. Bonds3

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

(3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539943) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539943
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1cccc(O)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H22N2O3/c28-19-10-8-17(9-11-19)15-27-23-7-2-1-6-21(23)22-12-13-26(16-24(22)27)25(30)18-4-3-5-20(29)14-18/h1-11,14,28-29H,12-13,15-16H2
InChIKeyLWHRMBIWUGECPV-UHFFFAOYSA-N
XLogP4.30
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.30
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 (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539943) is (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1cccc(O)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1.
What is the InChIKey of (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is LWHRMBIWUGECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-19-10-8-17(9-11-19)15-27-23-7-2-1-6-21(23)22-12-13-26(16-24(22)27)25(30)18-4-3-5-20(29)14-18/h1-11,14,28-29H,12-13,15-16H2.
What are the key properties of (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 398.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).