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

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

4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 148573119) has the molecular formula C35H44FN5O3 and a molecular weight of 601.77 g/mol. Its IUPAC name is 4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

Compound Name	4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
PubChem CID	148573119
Molecular Formula	C35H44FN5O3
Molecular Weight	601.77 g/mol
Exact Mass	601.34
IUPAC Name	4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILES	CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C#N)c(F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChI	InChI=1S/C35H44FN5O3/c1-22(2)38-33(42)24-9-11-29(12-10-24)41-31-17-23(21-40-15-13-28(14-16-40)35(3,4)44)5-6-25(31)19-32(41)39-34(43)26-7-8-27(20-37)30(36)18-26/h5-8,17-18,22,24,28-29,44H,9-16,19,21H2,1-4H3,(H,38,42)/b39-32+
InChIKey	MXGMRQQNBZTJOZ-LETMKSKHSA-N
XLogP	5.37
TPSA	109.03 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The IUPAC name of 4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 148573119) is 4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

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

The canonical SMILES for 4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(C#N)c(F)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

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

The InChIKey is MXGMRQQNBZTJOZ-LETMKSKHSA-N. The full InChI is InChI=1S/C35H44FN5O3/c1-22(2)38-33(42)24-9-11-29(12-10-24)41-31-17-23(21-40-15-13-28(14-16-40)35(3,4)44)5-6-25(31)19-32(41)39-34(43)26-7-8-27(20-37)30(36)18-26/h5-8,17-18,22,24,28-29,44H,9-16,19,21H2,1-4H3,(H,38,42)/b39-32+.

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

4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 601.77 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 148573119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).