methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate

C21H23NO7 — CID 44597418

IUPACmethyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23NO7/c1-25-12-6-7-14-13(10-12)17(18(22-14)21(24)29-5)19(23)11-8-15(26-2)20(28-4)16(9-11)27-3/h6-10,19,22-23H,1-5H3
InChIKeyWDQZXUMJDZPTSX-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.07
Rot. Bonds7

About methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate

methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 44597418) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate
PubChem CID44597418
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Namemethyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H23NO7/c1-25-12-6-7-14-13(10-12)17(18(22-14)21(24)29-5)19(23)11-8-15(26-2)20(28-4)16(9-11)27-3/h6-10,19,22-23H,1-5H3
InChIKeyWDQZXUMJDZPTSX-UHFFFAOYSA-N
XLogP3.07
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
CID 44597310
methyl 6-methoxy-3-methyl-9H-carbazole-4-carboxylate
CID 86129099
3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
CID 141443391
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
5-methoxy-3-[1-(methylcarbamoylamino)propan-2-yl]-1H-indole-2-carboxylic acid
CID 118071490
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
CID 5186606
5-methoxy-3-propan-2-yloxy-1H-indole-2-carboxamide
CID 10753063
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134148901
5-methoxy-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-carboxamide
CID 113206118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate (CID 44597418) is methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(OC)cc2c1C(O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is WDQZXUMJDZPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-25-12-6-7-14-13(10-12)17(18(22-14)21(24)29-5)19(23)11-8-15(26-2)20(28-4)16(9-11)27-3/h6-10,19,22-23H,1-5H3.
What are the key properties of methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate?
methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 44597418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).