6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C39H40Cl2N6O5S — CID 127033065

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4cccn4C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N6O5S/c1-22-18-27(19-23(2)35(22)41)52-17-9-12-29-30-14-15-31(40)34(33-24(3)44-47(6)25(33)4)36(30)43-37(29)39(49)45-53(50,51)28-11-7-10-26(20-28)21-42-38(48)32-13-8-16-46(32)5/h7-8,10-11,13-16,18-20,43H,9,12,17,21H2,1-6H3,(H,42,48)(H,45,49)
InChIKeyFHWAEJRHPVQMKO-UHFFFAOYSA-N
MW775.76 g/mol
LogP7.51
Rot. Bonds12

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 127033065) has the molecular formula C39H40Cl2N6O5S and a molecular weight of 775.76 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID127033065
Molecular FormulaC39H40Cl2N6O5S
Molecular Weight775.76 g/mol
Exact Mass774.22
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4cccn4C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N6O5S/c1-22-18-27(19-23(2)35(22)41)52-17-9-12-29-30-14-15-31(40)34(33-24(3)44-47(6)25(33)4)36(30)43-37(29)39(49)45-53(50,51)28-11-7-10-26(20-28)21-42-38(48)32-13-8-16-46(32)5/h7-8,10-11,13-16,18-20,43H,9,12,17,21H2,1-6H3,(H,42,48)(H,45,49)
InChIKeyFHWAEJRHPVQMKO-UHFFFAOYSA-N
XLogP7.51
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.76
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide with MolForge

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Related Compounds

3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino(1,2-a)indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid
CID 134828256
3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
CID 137631972
3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-1-methylindole-7-carboxylic acid
CID 137634986
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
CID 141721128
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[2-(2,3-dihydro-1H-inden-2-ylamino)-4-pyridinyl]sulfonyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
CID 127031890
5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]sulfamoyl]furan-2-carboxylic acid
CID 127032748
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
CID 73386712
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1-methylindol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082856
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxamide
CID 90083185
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide
CID 90083384
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-phenylpyrrole-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083847
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083897

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 127033065) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3cccc(CNC(=O)c4cccn4C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is FHWAEJRHPVQMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N6O5S/c1-22-18-27(19-23(2)35(22)41)52-17-9-12-29-30-14-15-31(40)34(33-24(3)44-47(6)25(33)4)36(30)43-37(29)39(49)45-53(50,51)28-11-7-10-26(20-28)21-42-38(48)32-13-8-16-46(32)5/h7-8,10-11,13-16,18-20,43H,9,12,17,21H2,1-6H3,(H,42,48)(H,45,49).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 775.76 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]sulfonyl-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127033065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).