N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide

C36H48N6O2 — CID 155796980

About N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide

N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide (PubChem CID 155796980) has the molecular formula C36H48N6O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide
• PubChem CID: 155796980
• Molecular Formula: C36H48N6O2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.38
• IUPAC Name: N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide
• SMILES: CCN(CC)C(=O)CC1CCCN(CC(=O)N2CCC(c3ccc4[nH]c(-c5ccnc6[nH]ccc56)c(C(C)C)c4c3)CC2)C1
• InChI: InChI=1S/C36H48N6O2/c1-5-41(6-2)32(43)20-25-8-7-17-40(22-25)23-33(44)42-18-13-26(14-19-42)27-9-10-31-30(21-27)34(24(3)4)35(39-31)28-11-15-37-36-29(28)12-16-38-36/h9-12,15-16,21,24-26,39H,5-8,13-14,17-20,22-23H2,1-4H3,(H,37,38)
• InChIKey: PVTFXAFZTNTNJE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide?

The IUPAC name of N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide (CID 155796980) is N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide.

What is the SMILES notation for N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide?

The canonical SMILES for N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide is CCN(CC)C(=O)CC1CCCN(CC(=O)N2CCC(c3ccc4[nH]c(-c5ccnc6[nH]ccc56)c(C(C)C)c4c3)CC2)C1.

What is the InChIKey of N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide?

The InChIKey is PVTFXAFZTNTNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O2/c1-5-41(6-2)32(43)20-25-8-7-17-40(22-25)23-33(44)42-18-13-26(14-19-42)27-9-10-31-30(21-27)34(24(3)4)35(39-31)28-11-15-37-36-29(28)12-16-38-36/h9-12,15-16,21,24-26,39H,5-8,13-14,17-20,22-23H2,1-4H3,(H,37,38).

What are the key properties of N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide?

N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide has a molecular weight of 596.82 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[1-[2-oxo-2-[4-[3-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 155796980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).