N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide

C32H39N3O6 — CID 20751550

About N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide

N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide (PubChem CID 20751550) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide
• PubChem CID: 20751550
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide
• SMILES: CCn1c(C(=O)NCc2c(OC)cccc2OC)cc2cc(CC(C)NCC(O)c3ccc(O)c(CO)c3)ccc21
• InChI: InChI=1S/C32H39N3O6/c1-5-35-26-11-9-21(13-20(2)33-18-29(38)22-10-12-28(37)24(15-22)19-36)14-23(26)16-27(35)32(39)34-17-25-30(40-3)7-6-8-31(25)41-4/h6-12,14-16,20,29,33,36-38H,5,13,17-19H2,1-4H3,(H,34,39)
• InChIKey: CTJWUZYCDWDADT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 125.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?

The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide (CID 20751550) is N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide.

What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?

The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide is CCn1c(C(=O)NCc2c(OC)cccc2OC)cc2cc(CC(C)NCC(O)c3ccc(O)c(CO)c3)ccc21.

What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?

The InChIKey is CTJWUZYCDWDADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-5-35-26-11-9-21(13-20(2)33-18-29(38)22-10-12-28(37)24(15-22)19-36)14-23(26)16-27(35)32(39)34-17-25-30(40-3)7-6-8-31(25)41-4/h6-12,14-16,20,29,33,36-38H,5,13,17-19H2,1-4H3,(H,34,39).

What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide?

N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 4.06, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dimethoxyphenyl)methyl]-1-ethyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]indole-2-carboxamide is sourced from PubChem (CID 20751550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).