N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide

C27H26N4O3S — CID 41071883

About N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide (PubChem CID 41071883) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
• PubChem CID: 41071883
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
• SMILES: C[C@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C27H26N4O3S/c1-19-16-22-6-3-4-9-26(22)31(19)35(33,34)25-8-5-7-23(17-25)27(32)29-20(2)21-10-12-24(13-11-21)30-15-14-28-18-30/h3-15,17-20H,16H2,1-2H3,(H,29,32)/t19-,20+/m1/s1
• InChIKey: CBRFKPVYSIMFDW-UXHICEINSA-N
• XLogP: 4.50
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide?

The IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide (CID 41071883) is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide.

What is the SMILES notation for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide?

The canonical SMILES for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide is C[C@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1ccc(-n2ccnc2)cc1.

What is the InChIKey of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide?

The InChIKey is CBRFKPVYSIMFDW-UXHICEINSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-19-16-22-6-3-4-9-26(22)31(19)35(33,34)25-8-5-7-23(17-25)27(32)29-20(2)21-10-12-24(13-11-21)30-15-14-28-18-30/h3-15,17-20H,16H2,1-2H3,(H,29,32)/t19-,20+/m1/s1.

What are the key properties of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide?

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide has a molecular weight of 486.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide is sourced from PubChem (CID 41071883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).