tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate

C32H37N5O3 — CID 164553545

About tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate (PubChem CID 164553545) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate
• PubChem CID: 164553545
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(-c2[nH]c3cc(-c4ccc(C(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)nc4)ccc3c2C)cc(C)n1
• InChI: InChI=1S/C32H37N5O3/c1-19-15-24(16-20(2)34-19)29-21(3)26-9-7-22(17-28(26)36-29)23-8-10-27(33-18-23)30(38)37-13-11-25(12-14-37)35-31(39)40-32(4,5)6/h7-10,15-18,25,36H,11-14H2,1-6H3,(H,35,39)
• InChIKey: VWTKTGCVJOUEBU-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate (CID 164553545) is tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate is Cc1cc(-c2[nH]c3cc(-c4ccc(C(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)nc4)ccc3c2C)cc(C)n1.

What is the InChIKey of tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate?

The InChIKey is VWTKTGCVJOUEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-19-15-24(16-20(2)34-19)29-21(3)26-9-7-22(17-28(26)36-29)23-8-10-27(33-18-23)30(38)37-13-11-25(12-14-37)35-31(39)40-32(4,5)6/h7-10,15-18,25,36H,11-14H2,1-6H3,(H,35,39).

What are the key properties of tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]pyridine-2-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 164553545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).