N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide

C30H33N3O3S — CID 42808775

IUPACN-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)cc(C(=O)N2CCCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C30H33N3O3S/c1-30(2,3)24-11-14-26(15-12-24)37(35,36)31-25-13-16-27-23(19-25)20-28(29(34)32-17-7-8-18-32)33(27)21-22-9-5-4-6-10-22/h4-6,9-16,19-20,31H,7-8,17-18,21H2,1-3H3
InChIKeyQWKBRHVDJKSGML-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.02
Rot. Bonds6

About N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide

N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 42808775) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
PubChem CID42808775
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC NameN-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)cc(C(=O)N2CCCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C30H33N3O3S/c1-30(2,3)24-11-14-26(15-12-24)37(35,36)31-25-13-16-27-23(19-25)20-28(29(34)32-17-7-8-18-32)33(27)21-22-9-5-4-6-10-22/h4-6,9-16,19-20,31H,7-8,17-18,21H2,1-3H3
InChIKeyQWKBRHVDJKSGML-UHFFFAOYSA-N
XLogP6.02
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[2-(4-ethylpiperazine-1-carbonyl)-1-[(3-methylphenyl)methyl]indol-5-yl]benzenesulfonamide
CID 83278214
N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
CID 83279781
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]acetamide
CID 91635112
2-chloro-N-[1-[(3-methylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 42808853
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]cyclopropanecarboxamide
CID 91635115
1-benzyl-N,N-dimethyl-2-(morpholine-4-carbonyl)indole-5-sulfonamide
CID 50802027
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 29140119
4-tert-butyl-N-[1-(3-methylbutyl)-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 83280162
5-[(4-tert-butylphenyl)sulfonylamino]-1-ethyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 83282650
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
1-benzyl-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N,N-dimethylindole-5-sulfonamide
CID 50802053
1-benzyl-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid;1-(cyclohexylmethyl)-5-(trifluoromethylsulfonylamino)indole-2-carboxylic acid
CID 162196535

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide (CID 42808775) is N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)cc(C(=O)N2CCCC2)n3Cc2ccccc2)cc1.
What is the InChIKey of N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is QWKBRHVDJKSGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-30(2,3)24-11-14-26(15-12-24)37(35,36)31-25-13-16-27-23(19-25)20-28(29(34)32-17-7-8-18-32)33(27)21-22-9-5-4-6-10-22/h4-6,9-16,19-20,31H,7-8,17-18,21H2,1-3H3.
What are the key properties of N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide?
N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 515.68 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 42808775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).