5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide

C30H35N3O5 — CID 69109663

About 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide

5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 69109663) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide
• PubChem CID: 69109663
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cc3cc(C[C@@H](C)NC[C@@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1C
• InChI: InChI=1S/C30H35N3O5/c1-18(31-16-28(36)21-8-10-27(35)24(13-21)17-34)11-20-7-9-25-23(12-20)14-26(33-25)30(37)32-15-22-5-4-6-29(38-3)19(22)2/h4-10,12-14,18,28,31,33-36H,11,15-17H2,1-3H3,(H,32,37)/t18-,28-/m1/s1
• InChIKey: AEQSPMWYUGSBID-KWMCUTETSA-N
• XLogP: 3.87
• TPSA: 126.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide (CID 69109663) is 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide is COc1cccc(CNC(=O)c2cc3cc(C[C@@H](C)NC[C@@H](O)c4ccc(O)c(CO)c4)ccc3[nH]2)c1C.

What is the InChIKey of 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide?

The InChIKey is AEQSPMWYUGSBID-KWMCUTETSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-18(31-16-28(36)21-8-10-27(35)24(13-21)17-34)11-20-7-9-25-23(12-20)14-26(33-25)30(37)32-15-22-5-4-6-29(38-3)19(22)2/h4-10,12-14,18,28,31,33-36H,11,15-17H2,1-3H3,(H,32,37)/t18-,28-/m1/s1.

What are the key properties of 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide?

5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.87, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 69109663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).