5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide

C30H35N3O5 — CID 10391867

About 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide

5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 10391867) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide
• PubChem CID: 10391867
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide
• SMILES: CC[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C30H35N3O5/c1-3-24(31-17-28(36)20-9-11-27(35)23(14-20)18-34)13-19-8-10-25-22(12-19)15-26(33-25)30(37)32-16-21-6-4-5-7-29(21)38-2/h4-12,14-15,24,28,31,33-36H,3,13,16-18H2,1-2H3,(H,32,37)/t24-,28+/m1/s1
• InChIKey: LQHGAYFOVCLGOH-YWEHKCAJSA-N
• XLogP: 3.95
• TPSA: 126.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide (CID 10391867) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide is CC[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccc3OC)cc2c1)NC[C@H](O)c1ccc(O)c(CO)c1.

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

The InChIKey is LQHGAYFOVCLGOH-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-3-24(31-17-28(36)20-9-11-27(35)23(14-20)18-34)13-19-8-10-25-22(12-19)15-26(33-25)30(37)32-16-21-6-4-5-7-29(21)38-2/h4-12,14-15,24,28,31,33-36H,3,13,16-18H2,1-2H3,(H,32,37)/t24-,28+/m1/s1.

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

5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.95, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10391867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).