2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile

C25H16ClN3O2 — CID 142042194

IUPAC2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1-n1ccc2c([nH]c3cccc(OCc4ccccc4)c32)c1=O
InChIInChI=1S/C25H16ClN3O2/c26-19-8-4-10-21(18(19)14-27)29-13-12-17-23-20(28-24(17)25(29)30)9-5-11-22(23)31-15-16-6-2-1-3-7-16/h1-13,28H,15H2
InChIKeyPMYLOWCDBKUIHJ-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.58
Rot. Bonds4

About 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile

2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile (PubChem CID 142042194) has the molecular formula C25H16ClN3O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile
PubChem CID142042194
Molecular FormulaC25H16ClN3O2
Molecular Weight425.88 g/mol
Exact Mass425.09
IUPAC Name2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1-n1ccc2c([nH]c3cccc(OCc4ccccc4)c32)c1=O
InChIInChI=1S/C25H16ClN3O2/c26-19-8-4-10-21(18(19)14-27)29-13-12-17-23-20(28-24(17)25(29)30)9-5-11-22(23)31-15-16-6-2-1-3-7-16/h1-13,28H,15H2
InChIKeyPMYLOWCDBKUIHJ-UHFFFAOYSA-N
XLogP5.58
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile (CID 142042194) is 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile is N#Cc1c(Cl)cccc1-n1ccc2c([nH]c3cccc(OCc4ccccc4)c32)c1=O.
What is the InChIKey of 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile?
The InChIKey is PMYLOWCDBKUIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O2/c26-19-8-4-10-21(18(19)14-27)29-13-12-17-23-20(28-24(17)25(29)30)9-5-11-22(23)31-15-16-6-2-1-3-7-16/h1-13,28H,15H2.
What are the key properties of 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile?
2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile has a molecular weight of 425.88 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-oxo-5-phenylmethoxy-9H-pyrido[3,4-b]indol-2-yl)benzonitrile is sourced from PubChem (CID 142042194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).