[5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate

C31H30N4O4S — CID 68852470

About [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate

[5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate (PubChem CID 68852470) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate.

Molecular Properties

• Compound Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate
• PubChem CID: 68852470
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate
• SMILES: Cc1ccc(-c2c(OC(=O)Nc3ccncc3)[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)cc1
• InChI: InChI=1S/C31H30N4O4S/c1-20-5-7-21(8-6-20)28-26-19-24(35-40(37,38)25-12-9-22(10-13-25)31(2,3)4)11-14-27(26)34-29(28)39-30(36)33-23-15-17-32-18-16-23/h5-19,34-35H,1-4H3,(H,32,33,36)
• InChIKey: MBKOUOPOAVSCHM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate?

The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate (CID 68852470) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate.

What is the SMILES notation for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate?

The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate is Cc1ccc(-c2c(OC(=O)Nc3ccncc3)[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)cc1.

What is the InChIKey of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate?

The InChIKey is MBKOUOPOAVSCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-20-5-7-21(8-6-20)28-26-19-24(35-40(37,38)25-12-9-22(10-13-25)31(2,3)4)11-14-27(26)34-29(28)39-30(36)33-23-15-17-32-18-16-23/h5-19,34-35H,1-4H3,(H,32,33,36).

What are the key properties of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate?

[5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate has a molecular weight of 554.67 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate is sourced from PubChem (CID 68852470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).