tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C35H39N5O4 — CID 140927598

About tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 140927598) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 140927598
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)ccc4n3C)cc3ccccc32)cc1
• InChI: InChI=1S/C35H39N5O4/c1-35(2,3)44-34(42)36-26-10-8-18-39(22-26)33(41)25-14-17-30-28(19-25)37-32(38(30)4)31-20-24-9-6-7-11-29(24)40(31)21-23-12-15-27(43-5)16-13-23/h6-7,9,11-17,19-20,26H,8,10,18,21-22H2,1-5H3,(H,36,42)/t26-/m1/s1
• InChIKey: PFJSUAUTDNCNNP-AREMUKBSSA-N
• XLogP: 6.38
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 140927598) is tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is COc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)ccc4n3C)cc3ccccc32)cc1.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is PFJSUAUTDNCNNP-AREMUKBSSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-35(2,3)44-34(42)36-26-10-8-18-39(22-26)33(41)25-14-17-30-28(19-25)37-32(38(30)4)31-20-24-9-6-7-11-29(24)40(31)21-23-12-15-27(43-5)16-13-23/h6-7,9,11-17,19-20,26H,8,10,18,21-22H2,1-5H3,(H,36,42)/t26-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 140927598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).