1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide

C36H39N3O4 — CID 10076887

About 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide

1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide (PubChem CID 10076887) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide
• PubChem CID: 10076887
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide
• SMILES: C[C@H](Cc1ccc2c(c1)cc(C(=O)N[C@H](C)c1ccccc1)n2Cc1ccccc1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C36H39N3O4/c1-24(37-21-35(42)29-14-16-34(41)31(19-29)23-40)17-27-13-15-32-30(18-27)20-33(39(32)22-26-9-5-3-6-10-26)36(43)38-25(2)28-11-7-4-8-12-28/h3-16,18-20,24-25,35,37,40-42H,17,21-23H2,1-2H3,(H,38,43)/t24-,25-,35+/m1/s1
• InChIKey: QWMHUVBIJWBQJF-IOAOZTLTSA-N
• XLogP: 5.63
• TPSA: 106.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide?

The IUPAC name of 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide (CID 10076887) is 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide.

What is the SMILES notation for 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide?

The canonical SMILES for 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide is C[C@H](Cc1ccc2c(c1)cc(C(=O)N[C@H](C)c1ccccc1)n2Cc1ccccc1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide?

The InChIKey is QWMHUVBIJWBQJF-IOAOZTLTSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-24(37-21-35(42)29-14-16-34(41)31(19-29)23-40)17-27-13-15-32-30(18-27)20-33(39(32)22-26-9-5-3-6-10-26)36(43)38-25(2)28-11-7-4-8-12-28/h3-16,18-20,24-25,35,37,40-42H,17,21-23H2,1-2H3,(H,38,43)/t24-,25-,35+/m1/s1.

What are the key properties of 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide?

1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 5.63, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide is sourced from PubChem (CID 10076887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).