N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide

C28H29N3O5S — CID 86582450

IUPACN-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(C(=O)NC3CCCCC3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C28H29N3O5S/c1-31-17-24(22-13-14-29-26(22)28(31)33)23-16-21(37(2,34)35)11-12-25(23)36-20-10-6-7-18(15-20)27(32)30-19-8-4-3-5-9-19/h6-7,10-17,19,29H,3-5,8-9H2,1-2H3,(H,30,32)
InChIKeyLAURSUSTUJTCIC-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.79
Rot. Bonds6

About N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide

N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide (PubChem CID 86582450) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
PubChem CID86582450
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(C(=O)NC3CCCCC3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C28H29N3O5S/c1-31-17-24(22-13-14-29-26(22)28(31)33)23-16-21(37(2,34)35)11-12-25(23)36-20-10-6-7-18(15-20)27(32)30-19-8-4-3-5-9-19/h6-7,10-17,19,29H,3-5,8-9H2,1-2H3,(H,30,32)
InChIKeyLAURSUSTUJTCIC-UHFFFAOYSA-N
XLogP4.79
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(thiolan-3-yl)benzamide
CID 175338243
3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
CID 86582917
1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide
CID 86581116
4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581259
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 171082270
4-[5-(ethylsulfonylmethyl)-2-[3-(2-piperidin-4-yloxyethoxy)phenoxy]phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171082228
4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 144853032
N-cyclopentyl-3-phenoxybenzamide
CID 2684460
2-[2-[3-[4-(ethylsulfanylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 174321158
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
N-methyl-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]propanamide
CID 171083432

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide?
The IUPAC name of N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide (CID 86582450) is N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide?
The canonical SMILES for N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(C(=O)NC3CCCCC3)c2)c2cc[nH]c2c1=O.
What is the InChIKey of N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide?
The InChIKey is LAURSUSTUJTCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-31-17-24(22-13-14-29-26(22)28(31)33)23-16-21(37(2,34)35)11-12-25(23)36-20-10-6-7-18(15-20)27(32)30-19-8-4-3-5-9-19/h6-7,10-17,19,29H,3-5,8-9H2,1-2H3,(H,30,32).
What are the key properties of N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide?
N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide has a molecular weight of 519.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide is sourced from PubChem (CID 86582450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).