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

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

2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 137046515) has the molecular formula C39H39N5O2 and a molecular weight of 609.77 g/mol. Its IUPAC name is 2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name	2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
PubChem CID	137046515
Molecular Formula	C39H39N5O2
Molecular Weight	609.77 g/mol
Exact Mass	609.31
IUPAC Name	2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
SMILES	C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccc4c(ccn4C)c3)c2c1)c1ccccc1
InChI	InChI=1S/C39H39N5O2/c1-26(28-9-5-3-6-10-28)40-38(45)31-13-17-34-33(24-31)36(39(46)42-34)37(30-14-18-35-29(23-30)19-22-43(35)2)41-32-15-11-27(12-16-32)25-44-20-7-4-8-21-44/h3,5-6,9-19,22-24,26,42,46H,4,7-8,20-21,25H2,1-2H3,(H,40,45)/b41-37+/t26-/m1/s1
InChIKey	WGNRYEHHRMGIDD-OXGAJRKVSA-N
XLogP	8.01
TPSA	85.65 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	8.01
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-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The IUPAC name of 2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 137046515) is 2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

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

The canonical SMILES for 2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is C[C@@H](NC(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccc4c(ccn4C)c3)c2c1)c1ccccc1.

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

The InChIKey is WGNRYEHHRMGIDD-OXGAJRKVSA-N. The full InChI is InChI=1S/C39H39N5O2/c1-26(28-9-5-3-6-10-28)40-38(45)31-13-17-34-33(24-31)36(39(46)42-34)37(30-14-18-35-29(23-30)19-22-43(35)2)41-32-15-11-27(12-16-32)25-44-20-7-4-8-21-44/h3,5-6,9-19,22-24,26,42,46H,4,7-8,20-21,25H2,1-2H3,(H,40,45)/b41-37+/t26-/m1/s1.

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

2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 8.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 137046515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).