N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide

C31H39FN4O3 — CID 147897965

About N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide

N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide (PubChem CID 147897965) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
• PubChem CID: 147897965
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
• SMILES: CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(N)=O)CC2)/C(=N/C(=O)c2cccc(F)c2)C3)CC1
• InChI: InChI=1S/C31H39FN4O3/c1-31(2,39)24-12-14-35(15-13-24)19-20-6-7-22-18-28(34-30(38)23-4-3-5-25(32)17-23)36(27(22)16-20)26-10-8-21(9-11-26)29(33)37/h3-7,16-17,21,24,26,39H,8-15,18-19H2,1-2H3,(H2,33,37)/b34-28+
• InChIKey: IDRMDVMBXMMJSV-CDSHQWRTSA-N
• XLogP: 4.45
• TPSA: 99.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

The IUPAC name of N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide (CID 147897965) is N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide.

What is the SMILES notation for N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

The canonical SMILES for N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(N)=O)CC2)/C(=N/C(=O)c2cccc(F)c2)C3)CC1.

What is the InChIKey of N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

The InChIKey is IDRMDVMBXMMJSV-CDSHQWRTSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-31(2,39)24-12-14-35(15-13-24)19-20-6-7-22-18-28(34-30(38)23-4-3-5-25(32)17-23)36(27(22)16-20)26-10-8-21(9-11-26)29(33)37/h3-7,16-17,21,24,26,39H,8-15,18-19H2,1-2H3,(H2,33,37)/b34-28+.

What are the key properties of N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide?

N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide has a molecular weight of 534.68 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide is sourced from PubChem (CID 147897965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).