4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide

C32H41FN4O2 — CID 159095968

About 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide

4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide (PubChem CID 159095968) has the molecular formula C32H41FN4O2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide
• PubChem CID: 159095968
• Molecular Formula: C32H41FN4O2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.32
• IUPAC Name: 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide
• SMILES: CC(C)CNC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCCCC4)cc32)CC1
• InChI: InChI=1S/C32H41FN4O2/c1-22(2)20-34-31(38)24-10-14-28(15-11-24)37-29-18-23(21-36-16-4-3-5-17-36)6-7-26(29)19-30(37)35-32(39)25-8-12-27(33)13-9-25/h6-9,12-13,18,22,24,28H,3-5,10-11,14-17,19-21H2,1-2H3,(H,34,38)/b35-30+
• InChIKey: KCRBWWWYBIOYFD-WUZYOQQESA-N
• XLogP: 5.74
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide (CID 159095968) is 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide.

What is the SMILES notation for 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide is CC(C)CNC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCCCC4)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide?

The InChIKey is KCRBWWWYBIOYFD-WUZYOQQESA-N. The full InChI is InChI=1S/C32H41FN4O2/c1-22(2)20-34-31(38)24-10-14-28(15-11-24)37-29-18-23(21-36-16-4-3-5-17-36)6-7-26(29)19-30(37)35-32(39)25-8-12-27(33)13-9-25/h6-9,12-13,18,22,24,28H,3-5,10-11,14-17,19-21H2,1-2H3,(H,34,38)/b35-30+.

What are the key properties of 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide?

4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide has a molecular weight of 532.70 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 159095968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).