3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide

C35H49FN4O2 — CID 149115499

About 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide

3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 149115499) has the molecular formula C35H49FN4O2 and a molecular weight of 576.80 g/mol. Its IUPAC name is 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide
• PubChem CID: 149115499
• Molecular Formula: C35H49FN4O2
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.38
• IUPAC Name: 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide
• SMILES: CC(C)NC(C)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
• InChI: InChI=1S/C35H49FN4O2/c1-23(2)37-24(3)26-11-13-31(14-12-26)40-32-19-25(22-39-17-15-29(16-18-39)35(4,5)42)9-10-27(32)21-33(40)38-34(41)28-7-6-8-30(36)20-28/h6-10,19-20,23-24,26,29,31,37,42H,11-18,21-22H2,1-5H3/b38-33+
• InChIKey: QYHFFWRBZMVTEJ-NNIBMBRCSA-N
• XLogP: 6.36
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	6.36
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 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide?

The IUPAC name of 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 149115499) is 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide.

What is the SMILES notation for 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide?

The canonical SMILES for 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide is CC(C)NC(C)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

What is the InChIKey of 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide?

The InChIKey is QYHFFWRBZMVTEJ-NNIBMBRCSA-N. The full InChI is InChI=1S/C35H49FN4O2/c1-23(2)37-24(3)26-11-13-31(14-12-26)40-32-19-25(22-39-17-15-29(16-18-39)35(4,5)42)9-10-27(32)21-33(40)38-34(41)28-7-6-8-30(36)20-28/h6-10,19-20,23-24,26,29,31,37,42H,11-18,21-22H2,1-5H3/b38-33+.

What are the key properties of 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide?

3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 576.80 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-[1-(propan-2-ylamino)ethyl]cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 149115499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).