benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate

C35H37N3O5S — CID 66845786

IUPACbenzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3c(cccc3NC(=O)OCc3ccccc3)CC2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C35H37N3O5S/c1-35(2,3)28-17-19-29(20-18-28)44(41,42)38-31(33(39)36-22-21-25-11-6-4-7-12-25)23-27-15-10-16-30(32(27)38)37-34(40)43-24-26-13-8-5-9-14-26/h4-20,31H,21-24H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyIQXSDOGOOMRDIT-UHFFFAOYSA-N
MW611.76 g/mol
LogP6.21
Rot. Bonds9

About benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate

benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate (PubChem CID 66845786) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate
PubChem CID66845786
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC Namebenzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3c(cccc3NC(=O)OCc3ccccc3)CC2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C35H37N3O5S/c1-35(2,3)28-17-19-29(20-18-28)44(41,42)38-31(33(39)36-22-21-25-11-6-4-7-12-25)23-27-15-10-16-30(32(27)38)37-34(40)43-24-26-13-8-5-9-14-26/h4-20,31H,21-24H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyIQXSDOGOOMRDIT-UHFFFAOYSA-N
XLogP6.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 66846126
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846545
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846144
4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
CID 69213495
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
1-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 20954374
(2S)-N-(2-pyridin-3-ylethyl)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
CID 68888238
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate (CID 66845786) is benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate is CC(C)(C)c1ccc(S(=O)(=O)N2c3c(cccc3NC(=O)OCc3ccccc3)CC2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate?
The InChIKey is IQXSDOGOOMRDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-35(2,3)28-17-19-29(20-18-28)44(41,42)38-31(33(39)36-22-21-25-11-6-4-7-12-25)23-27-15-10-16-30(32(27)38)37-34(40)43-24-26-13-8-5-9-14-26/h4-20,31H,21-24H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate?
benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate has a molecular weight of 611.76 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate is sourced from PubChem (CID 66845786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).