2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid

C35H36N6O7S — CID 69045072

IUPAC2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C35H36N6O7S/c1-22-10-13-25(14-11-22)49(46,47)41-21-29(26-8-6-7-9-31(26)48-5)27-19-24(20-37-32(27)41)23-12-15-30(28(18-23)33(42)39(2)3)38-34(43)36-16-17-40(4)35(44)45/h6-15,18-21H,16-17H2,1-5H3,(H,44,45)(H2,36,38,43)
InChIKeyXHCJXQSNBCDHNB-UHFFFAOYSA-N
MW684.77 g/mol
LogP5.36
Rot. Bonds10

About 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid

2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid (PubChem CID 69045072) has the molecular formula C35H36N6O7S and a molecular weight of 684.77 g/mol. Its IUPAC name is 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid
PubChem CID69045072
Molecular FormulaC35H36N6O7S
Molecular Weight684.77 g/mol
Exact Mass684.24
IUPAC Name2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C35H36N6O7S/c1-22-10-13-25(14-11-22)49(46,47)41-21-29(26-8-6-7-9-31(26)48-5)27-19-24(20-37-32(27)41)23-12-15-30(28(18-23)33(42)39(2)3)38-34(43)36-16-17-40(4)35(44)45/h6-15,18-21H,16-17H2,1-5H3,(H,44,45)(H2,36,38,43)
InChIKeyXHCJXQSNBCDHNB-UHFFFAOYSA-N
XLogP5.36
TPSA163.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
ethyl 2-(3-(5-(cyclopropylcarbamoyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isopropoxybenzylamino)nicotinate
CID 67086092
[4-[[7-(3-Methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 171357994
4-[5-[5-(dimethylcarbamoyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzenesulfonyl fluoride
CID 177375710
2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 25059241
2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 25061060
2-[2-(dimethylamino)ethyl-methylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25061061
3-fluoro-2-[(4-hydroxycyclohexyl)amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25061315
3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 25061317
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25061566
2-[1-(dimethylamino)propan-2-ylamino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25061568
2-[[4-(diethylamino)cyclohexyl]amino]-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25061569

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid (CID 69045072) is 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(NC(=O)NCCN(C)C(=O)O)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid?
The InChIKey is XHCJXQSNBCDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O7S/c1-22-10-13-25(14-11-22)49(46,47)41-21-29(26-8-6-7-9-31(26)48-5)27-19-24(20-37-32(27)41)23-12-15-30(28(18-23)33(42)39(2)3)38-34(43)36-16-17-40(4)35(44)45/h6-15,18-21H,16-17H2,1-5H3,(H,44,45)(H2,36,38,43).
What are the key properties of 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid?
2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid has a molecular weight of 684.77 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamoylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 69045072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).