N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide

About N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide

N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide (PubChem CID 148895696) has the molecular formula C35H47FN4O3 and a molecular weight of 590.78 g/mol. Its IUPAC name is N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound Name	N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
PubChem CID	148895696
Molecular Formula	C35H47FN4O3
Molecular Weight	590.78 g/mol
Exact Mass	590.36
IUPAC Name	N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
SMILES	CC(C)(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1
InChI	InChI=1S/C35H47FN4O3/c1-34(2,3)38-33(42)25-10-14-29(15-11-25)40-30-20-23(22-39-18-16-27(17-19-39)35(4,5)43)6-7-26(30)21-31(40)37-32(41)24-8-12-28(36)13-9-24/h6-9,12-13,20,25,27,29,43H,10-11,14-19,21-22H2,1-5H3,(H,38,42)/b37-31+
InChIKey	PFUVDAAUIOHOAX-USLOJTSYSA-N
XLogP	5.88
TPSA	85.24 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	5.88
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 N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?

The IUPAC name of N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide (CID 148895696) is N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?

The canonical SMILES for N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide is CC(C)(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1.

What is the InChIKey of N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?

The InChIKey is PFUVDAAUIOHOAX-USLOJTSYSA-N. The full InChI is InChI=1S/C35H47FN4O3/c1-34(2,3)38-33(42)25-10-14-29(15-11-25)40-30-20-23(22-39-18-16-27(17-19-39)35(4,5)43)6-7-26(30)21-31(40)37-32(41)24-8-12-28(36)13-9-24/h6-9,12-13,20,25,27,29,43H,10-11,14-19,21-22H2,1-5H3,(H,38,42)/b37-31+.

What are the key properties of N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?

N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide has a molecular weight of 590.78 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(tert-butylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 148895696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).