tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate

C29H27N3O4S — CID 25190820

IUPACtert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(C#N)ccc21
InChIInChI=1S/C29H27N3O4S/c1-29(2,3)36-28(33)32-26-12-9-19(18-30)13-23(26)17-27(32)21-11-10-20-15-24(16-22(20)14-21)31-37(34,35)25-7-5-4-6-8-25/h4-14,17,24,31H,15-16H2,1-3H3
InChIKeyYPHIKMLTSIUXLS-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.41
Rot. Bonds4

About tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate

tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate (PubChem CID 25190820) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate
PubChem CID25190820
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(C#N)ccc21
InChIInChI=1S/C29H27N3O4S/c1-29(2,3)36-28(33)32-26-12-9-19(18-30)13-23(26)17-27(32)21-11-10-20-15-24(16-22(20)14-21)31-37(34,35)25-7-5-4-6-8-25/h4-14,17,24,31H,15-16H2,1-3H3
InChIKeyYPHIKMLTSIUXLS-UHFFFAOYSA-N
XLogP5.41
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate 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

tert-butyl 2-[2-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
CID 25190848
tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
CID 25190870
tert-butyl 2-[2-[(2-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
CID 25190872
tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate
CID 90165338
tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate
CID 90165353
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
N-[(3S)-6-cyano-1,2,3,4-tetrahydroquinolin-3-yl]benzenesulfonamide
CID 66757946
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
CID 159808145
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
N-[1-(3-cyanobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 33161452
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate (CID 25190820) is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(C#N)ccc21.
What is the InChIKey of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate?
The InChIKey is YPHIKMLTSIUXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-29(2,3)36-28(33)32-26-12-9-19(18-30)13-23(26)17-27(32)21-11-10-20-15-24(16-22(20)14-21)31-37(34,35)25-7-5-4-6-8-25/h4-14,17,24,31H,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate?
tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-cyanoindole-1-carboxylate is sourced from PubChem (CID 25190820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).