4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C30H27N5O4S — CID 118093846

IUPAC4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5c(nc(CN)n5C)c4Oc4ccccc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C30H27N5O4S/c1-19-9-11-21(12-10-19)40(37,38)35-16-15-22-24(18-33(2)30(36)28(22)35)23-13-14-25-27(32-26(17-31)34(25)3)29(23)39-20-7-5-4-6-8-20/h4-16,18H,17,31H2,1-3H3
InChIKeyWZTVBLUJMLFWKG-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.69
Rot. Bonds6

About 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 118093846) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID118093846
Molecular FormulaC30H27N5O4S
Molecular Weight553.64 g/mol
Exact Mass553.18
IUPAC Name4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5c(nc(CN)n5C)c4Oc4ccccc4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C30H27N5O4S/c1-19-9-11-21(12-10-19)40(37,38)35-16-15-22-24(18-33(2)30(36)28(22)35)23-13-14-25-27(32-26(17-31)34(25)3)29(23)39-20-7-5-4-6-8-20/h4-16,18H,17,31H2,1-3H3
InChIKeyWZTVBLUJMLFWKG-UHFFFAOYSA-N
XLogP4.69
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-7-phenoxy-1H-benzimidazol-2-one
CID 118093968
7-ethylsulfanyl-3-methyl-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-1H-benzimidazol-2-one
CID 118093904
1-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 175923260
4-[2-cyclobutyloxy-5-[(4-methoxyphenyl)methoxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 155234551
6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one
CID 118863160
methyl 3-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-4-[3-(2-piperidin-4-yloxyethoxy)phenoxy]benzoate
CID 171083251
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-[4-(2-morpholin-4-ylethoxy)phenyl]quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one
CID 163547694
4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082673
[8-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]-3-oxo-2-pyridin-2-yl-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
CID 118467617
4-[5-(2-hydroxypropan-2-yl)-2-[2-oxo-5-[3-(piperidin-4-ylmethyl)azetidin-1-yl]-1-pyridinyl]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082798
4-[5-(2-hydroxypropan-2-yl)-2-[(6-piperidin-4-yloxy-3-pyridinyl)oxy]phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082693

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 118093846) is 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5c(nc(CN)n5C)c4Oc4ccccc4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is WZTVBLUJMLFWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-19-9-11-21(12-10-19)40(37,38)35-16-15-22-24(18-33(2)30(36)28(22)35)23-13-14-25-27(32-26(17-31)34(25)3)29(23)39-20-7-5-4-6-8-20/h4-16,18H,17,31H2,1-3H3.
What are the key properties of 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 553.64 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-1-methyl-4-phenoxybenzimidazol-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 118093846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).