1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

C33H38N6O2 — CID 71165049

About 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71165049) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 71165049
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)c2ccccc2n1-c1ccc(NC(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C33H38N6O2/c1-24-31(32(40)38-20-18-37(19-21-38)27-9-3-2-4-10-27)29-11-5-6-12-30(29)39(24)28-15-13-26(14-16-28)36-33(41)35-23-25-8-7-17-34-22-25/h5-8,11-17,22,27H,2-4,9-10,18-21,23H2,1H3,(H2,35,36,41)
• InChIKey: UTDNGHIGVHWJJH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71165049) is 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)c2ccccc2n1-c1ccc(NC(=O)NCc2cccnc2)cc1.

What is the InChIKey of 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is UTDNGHIGVHWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-24-31(32(40)38-20-18-37(19-21-38)27-9-3-2-4-10-27)29-11-5-6-12-30(29)39(24)28-15-13-26(14-16-28)36-33(41)35-23-25-8-7-17-34-22-25/h5-8,11-17,22,27H,2-4,9-10,18-21,23H2,1H3,(H2,35,36,41).

What are the key properties of 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 550.71 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-cyclohexylpiperazine-1-carbonyl)-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71165049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).