benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate

C30H25F2N5O3S — CID 126737583

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate (PubChem CID 126737583) has the molecular formula C30H25F2N5O3S and a molecular weight of 573.63 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate
• PubChem CID: 126737583
• Molecular Formula: C30H25F2N5O3S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.16
• IUPAC Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate
• SMILES: O=C(NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)NCC2)OCc1ccccc1
• InChI: InChI=1S/C30H25F2N5O3S/c31-27(32)25-10-11-26(41-25)28(38)36-29-35-23-14-19(16-34-30(39)40-17-18-4-2-1-3-5-18)6-9-24(23)37(29)21-8-7-20-12-13-33-22(20)15-21/h1-11,14-15,27,33H,12-13,16-17H2,(H,34,39)(H,35,36,38)
• InChIKey: TZUCXZGXIZYIOT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate (CID 126737583) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate is O=C(NCc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1ccc2c(c1)NCC2)OCc1ccccc1.

What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate?

The InChIKey is TZUCXZGXIZYIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O3S/c31-27(32)25-10-11-26(41-25)28(38)36-29-35-23-14-19(16-34-30(39)40-17-18-4-2-1-3-5-18)6-9-24(23)37(29)21-8-7-20-12-13-33-22(20)15-21/h1-11,14-15,27,33H,12-13,16-17H2,(H,34,39)(H,35,36,38).

What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate?

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate has a molecular weight of 573.63 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126737583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).