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

C29H40N8O2 — CID 21477610

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

3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide (PubChem CID 21477610) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
• PubChem CID: 21477610
• Molecular Formula: C29H40N8O2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.33
• IUPAC Name: 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NC(=O)N4CC(C)N(C)C(C)C4)ccc3[nH]2)CC1
• InChI: InChI=1S/C29H40N8O2/c1-19(2)31-25-7-6-10-30-27(25)35-11-13-36(14-12-35)28(38)26-16-22-15-23(8-9-24(22)33-26)32-29(39)37-17-20(3)34(5)21(4)18-37/h6-10,15-16,19-21,31,33H,11-14,17-18H2,1-5H3,(H,32,39)
• InChIKey: BUFNEQUYGKQJLK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 99.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide (CID 21477610) is 3,4,5-trimethyl-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 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide?

The canonical SMILES for 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide is CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NC(=O)N4CC(C)N(C)C(C)C4)ccc3[nH]2)CC1.

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

The InChIKey is BUFNEQUYGKQJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-19(2)31-25-7-6-10-30-27(25)35-11-13-36(14-12-35)28(38)26-16-22-15-23(8-9-24(22)33-26)32-29(39)37-17-20(3)34(5)21(4)18-37/h6-10,15-16,19-21,31,33H,11-14,17-18H2,1-5H3,(H,32,39).

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

3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 21477610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).