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

C28H28N2O4S — CID 25190828

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

tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190828) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
• PubChem CID: 25190828
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
• InChI: InChI=1S/C28H28N2O4S/c1-28(2,3)34-27(31)30-25-12-8-7-9-20(25)18-26(30)21-14-13-19-16-23(17-22(19)15-21)29-35(32,33)24-10-5-4-6-11-24/h4-15,18,23,29H,16-17H2,1-3H3/t23-/m0/s1
• InChIKey: ODJWHQQYADUVIQ-QHCPKHFHSA-N
• XLogP: 5.54
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190828) is tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21.

What is the InChIKey of tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?

The InChIKey is ODJWHQQYADUVIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-28(2,3)34-27(31)30-25-12-8-7-9-20(25)18-26(30)21-14-13-19-16-23(17-22(19)15-21)29-35(32,33)24-10-5-4-6-11-24/h4-15,18,23,29H,16-17H2,1-3H3/t23-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?

tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).