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

C31H36BrN5O3 — CID 175024591

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

tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (PubChem CID 175024591) has the molecular formula C31H36BrN5O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 175024591
• Molecular Formula: C31H36BrN5O3
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.20
• IUPAC Name: tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• SMILES: Cc1c(-c2c(Br)c3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)ccn12
• InChI: InChI=1S/C31H36BrN5O3/c1-19-27(28-26(32)23-9-5-6-10-24(23)37(28)17-20-11-12-20)34-25-16-21(13-15-36(19)25)29(38)35-14-7-8-22(18-35)33-30(39)40-31(2,3)4/h5-6,9-10,13,15-16,20,22H,7-8,11-12,14,17-18H2,1-4H3,(H,33,39)
• InChIKey: SQVAMRHIELPOMY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (CID 175024591) is tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is Cc1c(-c2c(Br)c3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)ccn12.

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

The InChIKey is SQVAMRHIELPOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN5O3/c1-19-27(28-26(32)23-9-5-6-10-24(23)37(28)17-20-11-12-20)34-25-16-21(13-15-36(19)25)29(38)35-14-7-8-22(18-35)33-30(39)40-31(2,3)4/h5-6,9-10,13,15-16,20,22H,7-8,11-12,14,17-18H2,1-4H3,(H,33,39).

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

tert-butyl N-[1-[2-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 606.57 g/mol, XLogP of 6.57, 5 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-[3-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175024591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).