6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide

C31H33Cl2N3O5S — CID 118521920

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)CCc3ccccc3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C31H33Cl2N3O5S/c1-20-17-24(18-21(2)29(20)33)41-15-6-9-26-25-12-11-23(32)19-27(25)35-30(26)31(38)36-42(39,40)16-14-34-28(37)13-10-22-7-4-3-5-8-22/h3-5,7-8,11-12,17-19,35H,6,9-10,13-16H2,1-2H3,(H,34,37)(H,36,38)
InChIKeyGOAOGYSPZBPJQF-UHFFFAOYSA-N
MW630.59 g/mol
LogP5.91
Rot. Bonds13

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 118521920) has the molecular formula C31H33Cl2N3O5S and a molecular weight of 630.59 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID118521920
Molecular FormulaC31H33Cl2N3O5S
Molecular Weight630.59 g/mol
Exact Mass629.15
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)CCc3ccccc3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C31H33Cl2N3O5S/c1-20-17-24(18-21(2)29(20)33)41-15-6-9-26-25-12-11-23(32)19-27(25)35-30(26)31(38)36-42(39,40)16-14-34-28(37)13-10-22-7-4-3-5-8-22/h3-5,7-8,11-12,17-19,35H,6,9-10,13-16H2,1-2H3,(H,34,37)(H,36,38)
InChIKeyGOAOGYSPZBPJQF-UHFFFAOYSA-N
XLogP5.91
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.59
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083898
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082781
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(2-phenoxyethylsulfonyl)-1H-indole-2-carboxamide
CID 90080930
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(3-methylfuran-2-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90085780
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2-methylfuran-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 118522006
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylcarbamoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082783
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(pyridin-4-ylmethylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083154
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(1-methylindole-3-carbonyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90085790
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083842
N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide
CID 159902230
5-chloro-N-methylsulfonyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
CID 123916303

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 118521920) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)CCc3ccccc3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is GOAOGYSPZBPJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5S/c1-20-17-24(18-21(2)29(20)33)41-15-6-9-26-25-12-11-23(32)19-27(25)35-30(26)31(38)36-42(39,40)16-14-34-28(37)13-10-22-7-4-3-5-8-22/h3-5,7-8,11-12,17-19,35H,6,9-10,13-16H2,1-2H3,(H,34,37)(H,36,38).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 630.59 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(3-phenylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118521920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).