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

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

N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide (PubChem CID 159513414) has the molecular formula C34H44FN5O3 and a molecular weight of 589.76 g/mol. Its IUPAC name is N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound Name	N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
PubChem CID	159513414
Molecular Formula	C34H44FN5O3
Molecular Weight	589.76 g/mol
Exact Mass	589.34
IUPAC Name	N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
SMILES	CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)NC4CNC4)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChI	InChI=1S/C34H44FN5O3/c1-34(2,43)26-13-15-39(16-14-26)21-22-3-4-25-18-31(38-33(42)23-5-9-27(35)10-6-23)40(30(25)17-22)29-11-7-24(8-12-29)32(41)37-28-19-36-20-28/h3-6,9-10,17,24,26,28-29,36,43H,7-8,11-16,18-21H2,1-2H3,(H,37,41)/b38-31+
InChIKey	MAWRDUKCCKSWSM-KPITYXSVSA-N
XLogP	4.06
TPSA	97.27 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?

The IUPAC name of N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide (CID 159513414) is N-[1-[4-(azetidin-3-ylcarbamoyl)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-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?

The canonical SMILES for N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)NC4CNC4)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1.

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

The InChIKey is MAWRDUKCCKSWSM-KPITYXSVSA-N. The full InChI is InChI=1S/C34H44FN5O3/c1-34(2,43)26-13-15-39(16-14-26)21-22-3-4-25-18-31(38-33(42)23-5-9-27(35)10-6-23)40(30(25)17-22)29-11-7-24(8-12-29)32(41)37-28-19-36-20-28/h3-6,9-10,17,24,26,28-29,36,43H,7-8,11-16,18-21H2,1-2H3,(H,37,41)/b38-31+.

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

N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide has a molecular weight of 589.76 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(azetidin-3-ylcarbamoyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 159513414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).