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

C30H35N3O6 — CID 10324803

IUPACN-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1
InChIInChI=1S/C30H35N3O6/c1-18(31-16-27(36)20-8-10-26(35)22(13-20)17-34)11-19-7-9-24-21(12-19)14-25(33-24)30(37)32-15-23-28(38-2)5-4-6-29(23)39-3/h4-10,12-14,18,27,31,33-36H,11,15-17H2,1-3H3,(H,32,37)/t18-,27+/m1/s1
InChIKeyWTBGOYCHEVMMHF-CLYVBNDRSA-N
MW533.63 g/mol
LogP3.57
Rot. Bonds12

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

N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (PubChem CID 10324803) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
PubChem CID10324803
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1
InChIInChI=1S/C30H35N3O6/c1-18(31-16-27(36)20-8-10-26(35)22(13-20)17-34)11-19-7-9-24-21(12-19)14-25(33-24)30(37)32-15-23-28(38-2)5-4-6-29(23)39-3/h4-10,12-14,18,27,31,33-36H,11,15-17H2,1-3H3,(H,32,37)/t18-,27+/m1/s1
InChIKeyWTBGOYCHEVMMHF-CLYVBNDRSA-N
XLogP3.57
TPSA136.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (CID 10324803) is N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is COc1cccc(OC)c1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
The InChIKey is WTBGOYCHEVMMHF-CLYVBNDRSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-18(31-16-27(36)20-8-10-26(35)22(13-20)17-34)11-19-7-9-24-21(12-19)14-25(33-24)30(37)32-15-23-28(38-2)5-4-6-29(23)39-3/h4-10,12-14,18,27,31,33-36H,11,15-17H2,1-3H3,(H,32,37)/t18-,27+/m1/s1.
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?
N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 3.57, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10324803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).