3-chloro-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

About 3-chloro-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

3-chloro-5-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 159097940) has the molecular formula C34H44ClFN4O3 and a molecular weight of 611.20 g/mol. Its IUPAC name is 3-chloro-5-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	3-chloro-5-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	159097940
Molecular Formula	C34H44ClFN4O3
Molecular Weight	611.20 g/mol
Exact Mass	610.31
IUPAC Name	3-chloro-5-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)c3cc(F)cc(Cl)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChI	InChI=1S/C34H44ClFN4O3/c1-21(2)37-32(41)23-7-9-29(10-8-23)40-30-15-22(20-39-13-11-26(12-14-39)34(3,4)43)5-6-24(30)18-31(40)38-33(42)25-16-27(35)19-28(36)17-25/h5-6,15-17,19,21,23,26,29,43H,7-14,18,20H2,1-4H3,(H,37,41)/b38-31+
InChIKey	KCXFTLWYKKLQAS-KPITYXSVSA-N
XLogP	6.15
TPSA	85.24 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.20
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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 3-chloro-5-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 3-chloro-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 159097940) is 3-chloro-5-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 3-chloro-5-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 3-chloro-5-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)c3cc(F)cc(Cl)c3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

What is the InChIKey of 3-chloro-5-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 KCXFTLWYKKLQAS-KPITYXSVSA-N. The full InChI is InChI=1S/C34H44ClFN4O3/c1-21(2)37-32(41)23-7-9-29(10-8-23)40-30-15-22(20-39-13-11-26(12-14-39)34(3,4)43)5-6-24(30)18-31(40)38-33(42)25-16-27(35)19-28(36)17-25/h5-6,15-17,19,21,23,26,29,43H,7-14,18,20H2,1-4H3,(H,37,41)/b38-31+.

What are the key properties of 3-chloro-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?

3-chloro-5-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 611.20 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-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 159097940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).