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

C25H18ClFN2O2 — CID 91377083

IUPAC(3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(O)c(Cl)c1)N1C=Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C25H18ClFN2O2/c26-21-13-17(7-10-24(21)30)25(31)28-12-11-20-19-3-1-2-4-22(19)29(23(20)15-28)14-16-5-8-18(27)9-6-16/h1-13,30H,14-15H2
InChIKeyCPYIWVULECITJB-UHFFFAOYSA-N
MW432.88 g/mol
LogP5.81
Rot. Bonds3

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

(3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone (PubChem CID 91377083) has the molecular formula C25H18ClFN2O2 and a molecular weight of 432.88 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone
PubChem CID91377083
Molecular FormulaC25H18ClFN2O2
Molecular Weight432.88 g/mol
Exact Mass432.10
IUPAC Name(3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(O)c(Cl)c1)N1C=Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C25H18ClFN2O2/c26-21-13-17(7-10-24(21)30)25(31)28-12-11-20-19-3-1-2-4-22(19)29(23(20)15-28)14-16-5-8-18(27)9-6-16/h1-13,30H,14-15H2
InChIKeyCPYIWVULECITJB-UHFFFAOYSA-N
XLogP5.81
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.88
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone (CID 91377083) is (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc(O)c(Cl)c1)N1C=Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1.
What is the InChIKey of (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is CPYIWVULECITJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O2/c26-21-13-17(7-10-24(21)30)25(31)28-12-11-20-19-3-1-2-4-22(19)29(23(20)15-28)14-16-5-8-18(27)9-6-16/h1-13,30H,14-15H2.
What are the key properties of (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone?
(3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 432.88 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxyphenyl)-[9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 91377083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).