tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C32H41N5O5 — CID 175100060

About tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175100060) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 175100060
• Molecular Formula: C32H41N5O5
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.31
• IUPAC Name: tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC(C)CO)n(C)c12
• InChI: InChI=1S/C32H41N5O5/c1-20(19-38)17-37-25-12-8-7-10-21(25)15-26(37)29-34-24-14-22(16-27(41-6)28(24)35(29)5)30(39)36-13-9-11-23(18-36)33-31(40)42-32(2,3)4/h7-8,10,12,14-16,20,23,38H,9,11,13,17-19H2,1-6H3,(H,33,40)
• InChIKey: OJZZEQQJGRFCCJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 110.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 175100060) is tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC(C)CO)n(C)c12.

What is the InChIKey of tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is OJZZEQQJGRFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-20(19-38)17-37-25-12-8-7-10-21(25)15-26(37)29-34-24-14-22(16-27(41-6)28(24)35(29)5)30(39)36-13-9-11-23(18-36)33-31(40)42-32(2,3)4/h7-8,10,12,14-16,20,23,38H,9,11,13,17-19H2,1-6H3,(H,33,40).

What are the key properties of tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 575.71 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[1-(3-hydroxy-2-methylpropyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175100060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).