tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

C36H39N5O3 — CID 175023289

About tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175023289) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 175023289
• Molecular Formula: C36H39N5O3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.31
• IUPAC Name: tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCN(C(=O)c2ccn3c(-c4ccccc4)c(-c4cc5ccccc5n4CC4CC4)nc3c2)C1
• InChI: InChI=1S/C36H39N5O3/c1-36(2,3)44-35(43)37-28-13-9-18-39(23-28)34(42)27-17-19-40-31(21-27)38-32(33(40)25-10-5-4-6-11-25)30-20-26-12-7-8-14-29(26)41(30)22-24-15-16-24/h4-8,10-12,14,17,19-21,24,28H,9,13,15-16,18,22-23H2,1-3H3,(H,37,43)
• InChIKey: SIXNASOGUDJCPK-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (CID 175023289) is tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C(=O)c2ccn3c(-c4ccccc4)c(-c4cc5ccccc5n4CC4CC4)nc3c2)C1.

What is the InChIKey of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is SIXNASOGUDJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O3/c1-36(2,3)44-35(43)37-28-13-9-18-39(23-28)34(42)27-17-19-40-31(21-27)38-32(33(40)25-10-5-4-6-11-25)30-20-26-12-7-8-14-29(26)41(30)22-24-15-16-24/h4-8,10-12,14,17,19-21,24,28H,9,13,15-16,18,22-23H2,1-3H3,(H,37,43).

What are the key properties of tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 589.74 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-phenylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175023289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).