N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide

C32H29Cl2N3O4S — CID 127030695

IUPACN-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C32H29Cl2N3O4S/c1-19-17-22(18-20(2)29(19)34)41-16-8-12-25-26-13-14-27(33)28(24-11-7-15-35-21(24)3)30(26)36-31(25)32(38)37-42(39,40)23-9-5-4-6-10-23/h4-7,9-11,13-15,17-18,36H,8,12,16H2,1-3H3,(H,37,38)
InChIKeyFNYSLXHJFKQBHB-UHFFFAOYSA-N
MW622.57 g/mol
LogP7.59
Rot. Bonds9

About N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide

N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide (PubChem CID 127030695) has the molecular formula C32H29Cl2N3O4S and a molecular weight of 622.57 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
PubChem CID127030695
Molecular FormulaC32H29Cl2N3O4S
Molecular Weight622.57 g/mol
Exact Mass621.13
IUPAC NameN-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)c(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C32H29Cl2N3O4S/c1-19-17-22(18-20(2)29(19)34)41-16-8-12-25-26-13-14-27(33)28(24-11-7-15-35-21(24)3)30(26)36-31(25)32(38)37-42(39,40)23-9-5-4-6-10-23/h4-7,9-11,13-15,17-18,36H,8,12,16H2,1-3H3,(H,37,38)
InChIKeyFNYSLXHJFKQBHB-UHFFFAOYSA-N
XLogP7.59
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 57.59
H-Bond Donors ≤ 52
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

3-[3-(4-Chloranyl-3,5-Dimethyl-Phenoxy)propyl]-~{n}-(Phenylsulfonyl)-1~{h}-Indole-2-Carboxamide
CID 90083030
6-Chloranyl-~{n}-Methylsulfonyl-3-(3-Naphthalen-1-Yloxypropyl)-1~{h}-Indole-2-Carboxamide
CID 90085661
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
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide
CID 73386712
N-(2-acetamidoethylsulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
CID 90080177
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(2-phenoxyethylsulfonyl)-1H-indole-2-carboxamide
CID 90080930
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2-methylpropanoylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082750
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082811
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-((2-benzamidoethyl)sulfonyl)-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carboxamide
CID 90082885
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexylsulfonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90082933
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[3-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083001

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide (CID 127030695) is N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4C)c(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
The InChIKey is FNYSLXHJFKQBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O4S/c1-19-17-22(18-20(2)29(19)34)41-16-8-12-25-26-13-14-27(33)28(24-11-7-15-35-21(24)3)30(26)36-31(25)32(38)37-42(39,40)23-9-5-4-6-10-23/h4-7,9-11,13-15,17-18,36H,8,12,16H2,1-3H3,(H,37,38).
What are the key properties of N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide has a molecular weight of 622.57 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methyl-3-pyridinyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 127030695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).