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

C29H35N5O4 — CID 140927583

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

tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 140927583) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 140927583
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: Cn1c(-c2cc3ccccc3n2CCO)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccc21
• InChI: InChI=1S/C29H35N5O4/c1-29(2,3)38-28(37)30-21-9-7-13-33(18-21)27(36)20-11-12-24-22(16-20)31-26(32(24)4)25-17-19-8-5-6-10-23(19)34(25)14-15-35/h5-6,8,10-12,16-17,21,35H,7,9,13-15,18H2,1-4H3,(H,30,37)/t21-/m1/s1
• InChIKey: DYJBLJDHBZDMFA-OAQYLSRUSA-N
• XLogP: 4.32
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 140927583) is tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is Cn1c(-c2cc3ccccc3n2CCO)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccc21.

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

The InChIKey is DYJBLJDHBZDMFA-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-29(2,3)38-28(37)30-21-9-7-13-33(18-21)27(36)20-11-12-24-22(16-20)31-26(32(24)4)25-17-19-8-5-6-10-23(19)34(25)14-15-35/h5-6,8,10-12,16-17,21,35H,7,9,13-15,18H2,1-4H3,(H,30,37)/t21-/m1/s1.

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

tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 140927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).