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

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

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 146779959) has the molecular formula C36H47FN4O3 and a molecular weight of 602.80 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

Compound Name	4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
PubChem CID	146779959
Molecular Formula	C36H47FN4O3
Molecular Weight	602.80 g/mol
Exact Mass	602.36
IUPAC Name	4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILES	CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4CCCCC4)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChI	InChI=1S/C36H47FN4O3/c1-36(2,44)29-16-20-39(21-17-29)24-25-6-7-28-23-33(38-34(42)26-8-12-30(37)13-9-26)41(32(28)22-25)31-14-10-27(11-15-31)35(43)40-18-4-3-5-19-40/h6-9,12-13,22,27,29,31,44H,3-5,10-11,14-21,23-24H2,1-2H3/b38-33+
InChIKey	RTLXBSGTDKZOLL-NNIBMBRCSA-N
XLogP	5.98
TPSA	76.45 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 146779959) is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

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

The canonical SMILES for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4CCCCC4)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1.

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

The InChIKey is RTLXBSGTDKZOLL-NNIBMBRCSA-N. The full InChI is InChI=1S/C36H47FN4O3/c1-36(2,44)29-16-20-39(21-17-29)24-25-6-7-28-23-33(38-34(42)26-8-12-30(37)13-9-26)41(32(28)22-25)31-14-10-27(11-15-31)35(43)40-18-4-3-5-19-40/h6-9,12-13,22,27,29,31,44H,3-5,10-11,14-21,23-24H2,1-2H3/b38-33+.

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

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 602.80 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 146779959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).