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

C31H30ClN3O6S — CID 90085696

IUPACN-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cc4ccccc4o3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C31H30ClN3O6S/c1-19-16-22(17-20(2)28(19)32)40-14-7-10-24-23-9-4-5-11-25(23)34-29(24)31(37)35-42(38,39)15-13-33-30(36)27-18-21-8-3-6-12-26(21)41-27/h3-6,8-9,11-12,16-18,34H,7,10,13-15H2,1-2H3,(H,33,36)(H,35,37)
InChIKeyPBCZQMXRKDXOJO-UHFFFAOYSA-N
MW608.12 g/mol
LogP5.69
Rot. Bonds11

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

N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 90085696) has the molecular formula C31H30ClN3O6S and a molecular weight of 608.12 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID90085696
Molecular FormulaC31H30ClN3O6S
Molecular Weight608.12 g/mol
Exact Mass607.15
IUPAC NameN-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cc4ccccc4o3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C31H30ClN3O6S/c1-19-16-22(17-20(2)28(19)32)40-14-7-10-24-23-9-4-5-11-25(23)34-29(24)31(37)35-42(38,39)15-13-33-30(36)27-18-21-8-3-6-12-26(21)41-27/h3-6,8-9,11-12,16-18,34H,7,10,13-15H2,1-2H3,(H,33,36)(H,35,37)
InChIKeyPBCZQMXRKDXOJO-UHFFFAOYSA-N
XLogP5.69
TPSA130.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.12
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-({2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl}sulfamoyl)-N-butylbenzamide
CID 24825417
3-[3-(4-Chloranyl-3,5-Dimethyl-Phenoxy)propyl]-~{n}-(Phenylsulfonyl)-1~{h}-Indole-2-Carboxamide
CID 90083030
6-[(2-chlorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxamide
CID 49774137
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
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-pyridin-4-ylsulfonyl-1H-indole-2-carboxamide
CID 90083384

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 90085696) is N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cc4ccccc4o3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is PBCZQMXRKDXOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O6S/c1-19-16-22(17-20(2)28(19)32)40-14-7-10-24-23-9-4-5-11-25(23)34-29(24)31(37)35-42(38,39)15-13-33-30(36)27-18-21-8-3-6-12-26(21)41-27/h3-6,8-9,11-12,16-18,34H,7,10,13-15H2,1-2H3,(H,33,36)(H,35,37).
What are the key properties of N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?
N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 608.12 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90085696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).