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

C30H35N3O7 — CID 20751568

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

N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (PubChem CID 20751568) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
• PubChem CID: 20751568
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
• SMILES: COc1cc(O)cc(OC)c1CNC(=O)c1cc2cc(CC(C)NCC(O)c3ccc(O)c(CO)c3)ccc2[nH]1
• InChI: InChI=1S/C30H35N3O7/c1-17(31-15-27(37)19-5-7-26(36)21(10-19)16-34)8-18-4-6-24-20(9-18)11-25(33-24)30(38)32-14-23-28(39-2)12-22(35)13-29(23)40-3/h4-7,9-13,17,27,31,33-37H,8,14-16H2,1-3H3,(H,32,38)
• InChIKey: NOLJPKSKPNSAIP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 156.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (CID 20751568) is N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is COc1cc(O)cc(OC)c1CNC(=O)c1cc2cc(CC(C)NCC(O)c3ccc(O)c(CO)c3)ccc2[nH]1.

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

The InChIKey is NOLJPKSKPNSAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-17(31-15-27(37)19-5-7-26(36)21(10-19)16-34)8-18-4-6-24-20(9-18)11-25(33-24)30(38)32-14-23-28(39-2)12-22(35)13-29(23)40-3/h4-7,9-13,17,27,31,33-37H,8,14-16H2,1-3H3,(H,32,38).

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

N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 3.27, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 20751568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).