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

C25H21ClN2O3 — CID 6539946

IUPAC(4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H21ClN2O3/c26-17-7-10-21(24(30)13-17)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2
InChIKeyBATDWBFOHSRWLI-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.95
Rot. Bonds3

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

(4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 6539946) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID6539946
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIInChI=1S/C25H21ClN2O3/c26-17-7-10-21(24(30)13-17)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2
InChIKeyBATDWBFOHSRWLI-UHFFFAOYSA-N
XLogP4.95
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.95
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-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 6539946) is (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is BATDWBFOHSRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-17-7-10-21(24(30)13-17)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2.
What are the key properties of (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone?
(4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 432.91 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 6539946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).