N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide

C31H44N8O2 — CID 57323748

About N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide

N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide (PubChem CID 57323748) has the molecular formula C31H44N8O2 and a molecular weight of 560.75 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
• PubChem CID: 57323748
• Molecular Formula: C31H44N8O2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.36
• IUPAC Name: N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
• SMILES: CCC(C)(C)N(C(=O)N1CCNCC1)c1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1
• InChI: InChI=1S/C31H44N8O2/c1-6-31(4,5)39(30(41)38-14-12-32-13-15-38)24-9-10-25-23(20-24)21-27(35-25)29(40)37-18-16-36(17-19-37)28-26(34-22(2)3)8-7-11-33-28/h7-11,20-22,32,34-35H,6,12-19H2,1-5H3
• InChIKey: NHCFYBQDDUURRH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide?

The IUPAC name of N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide (CID 57323748) is N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide is CCC(C)(C)N(C(=O)N1CCNCC1)c1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1.

What is the InChIKey of N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide?

The InChIKey is NHCFYBQDDUURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O2/c1-6-31(4,5)39(30(41)38-14-12-32-13-15-38)24-9-10-25-23(20-24)21-27(35-25)29(40)37-18-16-36(17-19-37)28-26(34-22(2)3)8-7-11-33-28/h7-11,20-22,32,34-35H,6,12-19H2,1-5H3.

What are the key properties of N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide?

N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide has a molecular weight of 560.75 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylbutan-2-yl)-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 57323748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).