9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one

C26H21ClN2O2 — CID 142042192

IUPAC9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one
SMILESCn1ccc2c3c(OCc4ccccc4)cccc3n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C26H21ClN2O2/c1-28-15-14-21-24-22(8-5-9-23(24)31-17-19-6-3-2-4-7-19)29(25(21)26(28)30)16-18-10-12-20(27)13-11-18/h2-15H,16-17H2,1H3
InChIKeySUFVHERYXLPQPG-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.77
Rot. Bonds5

About 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one

9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one (PubChem CID 142042192) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one
PubChem CID142042192
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one
SMILESCn1ccc2c3c(OCc4ccccc4)cccc3n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C26H21ClN2O2/c1-28-15-14-21-24-22(8-5-9-23(24)31-17-19-6-3-2-4-7-19)29(25(21)26(28)30)16-18-10-12-20(27)13-11-18/h2-15H,16-17H2,1H3
InChIKeySUFVHERYXLPQPG-UHFFFAOYSA-N
XLogP5.77
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[7-chloro-3-[4-(3-fluoropropoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
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2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
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2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
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2-[7-chloro-3-[4-[(E)-4-fluorobut-2-enoxy]phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 122188939
2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one (CID 142042192) is 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one is Cn1ccc2c3c(OCc4ccccc4)cccc3n(Cc3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one?
The InChIKey is SUFVHERYXLPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-28-15-14-21-24-22(8-5-9-23(24)31-17-19-6-3-2-4-7-19)29(25(21)26(28)30)16-18-10-12-20(27)13-11-18/h2-15H,16-17H2,1H3.
What are the key properties of 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one?
9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one has a molecular weight of 428.92 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxypyrido[3,4-b]indol-1-one is sourced from PubChem (CID 142042192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).