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

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

2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide (PubChem CID 137046582) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide
PubChem CID	137046582
Molecular Formula	C35H35N5O2
Molecular Weight	557.70 g/mol
Exact Mass	557.28
IUPAC Name	2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide
SMILES	C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccn3)c2c1)c1ccccc1
InChI	InChI=1S/C35H35N5O2/c1-24(26-10-4-2-5-11-26)37-34(41)27-15-18-30-29(22-27)32(35(42)39-30)33(31-12-6-7-19-36-31)38-28-16-13-25(14-17-28)23-40-20-8-3-9-21-40/h2,4-7,10-19,22,24,39,42H,3,8-9,20-21,23H2,1H3,(H,37,41)/b38-33+/t24-/m1/s1
InChIKey	DDNFKRADJLYONU-MBEPLTPDSA-N
XLogP	6.91
TPSA	93.61 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.91
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 2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide (CID 137046582) is 2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide.

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

The canonical SMILES for 2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide is C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccn3)c2c1)c1ccccc1.

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

The InChIKey is DDNFKRADJLYONU-MBEPLTPDSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-24(26-10-4-2-5-11-26)37-34(41)27-15-18-30-29(22-27)32(35(42)39-30)33(31-12-6-7-19-36-31)38-28-16-13-25(14-17-28)23-40-20-8-3-9-21-40/h2,4-7,10-19,22,24,39,42H,3,8-9,20-21,23H2,1H3,(H,37,41)/b38-33+/t24-/m1/s1.

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

2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).