N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide

C33H31BrN2O3S — CID 135064385

IUPACN-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide
SMILESCCCCc1c(C(C(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c2ccccc2n1C
InChIInChI=1S/C33H31BrN2O3S/c1-3-4-18-30-32(28-17-11-12-19-29(28)35(30)2)31(24-13-7-5-8-14-24)33(37)36(26-15-9-6-10-16-26)40(38,39)27-22-20-25(34)21-23-27/h5-17,19-23,31H,3-4,18H2,1-2H3
InChIKeyHZQUISKJNRPZDP-UHFFFAOYSA-N
MW615.59 g/mol
LogP7.84
Rot. Bonds9

About N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide

N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide (PubChem CID 135064385) has the molecular formula C33H31BrN2O3S and a molecular weight of 615.59 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide
PubChem CID135064385
Molecular FormulaC33H31BrN2O3S
Molecular Weight615.59 g/mol
Exact Mass614.12
IUPAC NameN-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide
SMILESCCCCc1c(C(C(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c2ccccc2n1C
InChIInChI=1S/C33H31BrN2O3S/c1-3-4-18-30-32(28-17-11-12-19-29(28)35(30)2)31(24-13-7-5-8-14-24)33(37)36(26-15-9-6-10-16-26)40(38,39)27-22-20-25(34)21-23-27/h5-17,19-23,31H,3-4,18H2,1-2H3
InChIKeyHZQUISKJNRPZDP-UHFFFAOYSA-N
XLogP7.84
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-bromophenyl)sulfonyl-N,N-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222447
3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole
CID 12005295
2-[5-bromo-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(4-methylphenyl)sulfonylacetamide
CID 71457107
2-{3-[1-(4-Bromobenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-YL]-2-methyl-1H-indol-1-YL}-1-(pyrrolidin-1-YL)ethan-1-one
CID 16009060
[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 17528653
(1-Benzylindol-3-yl)-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methanone
CID 137645126
[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-(1-ethylindol-3-yl)methanone
CID 137651869
N-[2-(1-Benzyl-2-methyl-1H-indol-3-yl)-ethyl]-4-bromo-benzenesulfonamide
CID 1122706
[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-(1-propylindol-3-yl)methanone
CID 137636920
N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate
CID 22864087
2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide
CID 142213945
2-(2-hexyl-1-methylindol-3-yl)-N-(4-methylphenyl)sulfonyl-N,2-diphenylacetamide
CID 101908460

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide?
The IUPAC name of N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide (CID 135064385) is N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide is CCCCc1c(C(C(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c2ccccc2n1C.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide?
The InChIKey is HZQUISKJNRPZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN2O3S/c1-3-4-18-30-32(28-17-11-12-19-29(28)35(30)2)31(24-13-7-5-8-14-24)33(37)36(26-15-9-6-10-16-26)40(38,39)27-22-20-25(34)21-23-27/h5-17,19-23,31H,3-4,18H2,1-2H3.
What are the key properties of N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide?
N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide has a molecular weight of 615.59 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-2-(2-butyl-1-methylindol-3-yl)-N,2-diphenylacetamide is sourced from PubChem (CID 135064385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).