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

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

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 160855329) has the molecular formula C35H46FN5O3 and a molecular weight of 603.78 g/mol. Its IUPAC name is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-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-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
PubChem CID	160855329
Molecular Formula	C35H46FN5O3
Molecular Weight	603.78 g/mol
Exact Mass	603.36
IUPAC Name	4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILES	CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4CCNCC4)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChI	InChI=1S/C35H46FN5O3/c1-35(2,44)28-13-17-39(18-14-28)23-24-3-4-27-22-32(38-33(42)25-5-9-29(36)10-6-25)41(31(27)21-24)30-11-7-26(8-12-30)34(43)40-19-15-37-16-20-40/h3-6,9-10,21,26,28,30,37,44H,7-8,11-20,22-23H2,1-2H3/b38-32+
InChIKey	SJUAFOVKMXMNLM-WAQNPYFYSA-N
XLogP	4.40
TPSA	88.48 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	4.40
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-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-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-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 160855329) is 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-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-(piperazine-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-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4CCNCC4)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-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

The InChIKey is SJUAFOVKMXMNLM-WAQNPYFYSA-N. The full InChI is InChI=1S/C35H46FN5O3/c1-35(2,44)28-13-17-39(18-14-28)23-24-3-4-27-22-32(38-33(42)25-5-9-29(36)10-6-25)41(31(27)21-24)30-11-7-26(8-12-30)34(43)40-19-15-37-16-20-40/h3-6,9-10,21,26,28,30,37,44H,7-8,11-20,22-23H2,1-2H3/b38-32+.

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

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 603.78 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(piperazine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 160855329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).