3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

About 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 137046546) has the molecular formula C36H35FN4O2 and a molecular weight of 574.70 g/mol. Its IUPAC name is 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
PubChem CID	137046546
Molecular Formula	C36H35FN4O2
Molecular Weight	574.70 g/mol
Exact Mass	574.27
IUPAC Name	3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
SMILES	C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCCCC4)c3)c3ccc(F)cc3)c2c1)c1ccccc1
InChI	InChI=1S/C36H35FN4O2/c1-24(26-10-4-2-5-11-26)38-35(42)28-15-18-32-31(22-28)33(36(43)40-32)34(27-13-16-29(37)17-14-27)39-30-12-8-9-25(21-30)23-41-19-6-3-7-20-41/h2,4-5,8-18,21-22,24,40,43H,3,6-7,19-20,23H2,1H3,(H,38,42)/b39-34+/t24-/m1/s1
InChIKey	UNGHEVNZBGVVPB-FEXNKEGVSA-N
XLogP	7.66
TPSA	80.72 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
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-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The IUPAC name of 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 137046546) is 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The canonical SMILES for 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3cccc(CN4CCCCC4)c3)c3ccc(F)cc3)c2c1)c1ccccc1.

What is the InChIKey of 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The InChIKey is UNGHEVNZBGVVPB-FEXNKEGVSA-N. The full InChI is InChI=1S/C36H35FN4O2/c1-24(26-10-4-2-5-11-26)38-35(42)28-15-18-32-31(22-28)33(36(43)40-32)34(27-13-16-29(37)17-14-27)39-30-12-8-9-25(21-30)23-41-19-6-3-7-20-41/h2,4-5,8-18,21-22,24,40,43H,3,6-7,19-20,23H2,1H3,(H,38,42)/b39-34+/t24-/m1/s1.

What are the key properties of 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 574.70 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-(4-fluorophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-2-hydroxy-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).