tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate

C29H30N2O4S — CID 25190825

IUPACtert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate
SMILESCc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H30N2O4S/c1-19-10-11-22-18-27(31(26(22)14-19)28(32)35-29(2,3)4)21-13-12-20-16-24(17-23(20)15-21)30-36(33,34)25-8-6-5-7-9-25/h5-15,18,24,30H,16-17H2,1-4H3
InChIKeyCIHVDXSUTNSSRH-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.85
Rot. Bonds4

About tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate

tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate (PubChem CID 25190825) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate
PubChem CID25190825
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate
SMILESCc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H30N2O4S/c1-19-10-11-22-18-27(31(26(22)14-19)28(32)35-29(2,3)4)21-13-12-20-16-24(17-23(20)15-21)30-36(33,34)25-8-6-5-7-9-25/h5-15,18,24,30H,16-17H2,1-4H3
InChIKeyCIHVDXSUTNSSRH-UHFFFAOYSA-N
XLogP5.85
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate (CID 25190825) is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate is Cc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate?
The InChIKey is CIHVDXSUTNSSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-19-10-11-22-18-27(31(26(22)14-19)28(32)35-29(2,3)4)21-13-12-20-16-24(17-23(20)15-21)30-36(33,34)25-8-6-5-7-9-25/h5-15,18,24,30H,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate?
tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methylindole-1-carboxylate is sourced from PubChem (CID 25190825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).