N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide

C31H34N2O6 — CID 58832197

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOC/C=C\c1cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)cc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C31H34N2O6/c1-36-11-7-8-20-12-21(22-16-28(37-2)30(39-4)29(17-22)38-3)14-23(13-20)31(35)33-25(19-34)15-24-18-32-27-10-6-5-9-26(24)27/h5-10,12-14,16-18,25,32,34H,11,15,19H2,1-4H3,(H,33,35)/b8-7-/t25-/m1/s1
InChIKeyJDMPQLAWFSWGGE-CNXHMKESSA-N
MW530.62 g/mol
LogP4.85
Rot. Bonds12

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 58832197) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID58832197
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOC/C=C\c1cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)cc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C31H34N2O6/c1-36-11-7-8-20-12-21(22-16-28(37-2)30(39-4)29(17-22)38-3)14-23(13-20)31(35)33-25(19-34)15-24-18-32-27-10-6-5-9-26(24)27/h5-10,12-14,16-18,25,32,34H,11,15,19H2,1-4H3,(H,33,35)/b8-7-/t25-/m1/s1
InChIKeyJDMPQLAWFSWGGE-CNXHMKESSA-N
XLogP4.85
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-phenyl-9,10-dihydrophenanthrene-3-carboxamide
CID 78092261
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
2-cyclopentyloxy-5-(3,4-difluoro-5-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832129
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 67218406
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide
CID 155946346
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987
2-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[4-(methylcarbamoyl)phenyl]benzamide
CID 71065384
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide (CID 58832197) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide is COC/C=C\c1cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)cc(-c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is JDMPQLAWFSWGGE-CNXHMKESSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-36-11-7-8-20-12-21(22-16-28(37-2)30(39-4)29(17-22)38-3)14-23(13-20)31(35)33-25(19-34)15-24-18-32-27-10-6-5-9-26(24)27/h5-10,12-14,16-18,25,32,34H,11,15,19H2,1-4H3,(H,33,35)/b8-7-/t25-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 530.62 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 58832197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).