methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate

C27H28N2O6 — CID 2766304

IUPACmethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=C2C=Nc3ccc(OC)cc32)c(O)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C27H28N2O6/c1-16-25(27(31)35-5)21(13-18-15-28-22-8-7-19(32-2)14-20(18)22)26(30)29(16)11-10-17-6-9-23(33-3)24(12-17)34-4/h6-9,12-15,30H,10-11H2,1-5H3
InChIKeyQEUUURBVGIPLFM-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.81
Rot. Bonds8

About methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate

methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate (PubChem CID 2766304) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate
PubChem CID2766304
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C=C2C=Nc3ccc(OC)cc32)c(O)n(CCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C27H28N2O6/c1-16-25(27(31)35-5)21(13-18-15-28-22-8-7-19(32-2)14-20(18)22)26(30)29(16)11-10-17-6-9-23(33-3)24(12-17)34-4/h6-9,12-15,30H,10-11H2,1-5H3
InChIKeyQEUUURBVGIPLFM-UHFFFAOYSA-N
XLogP4.81
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 1322607
5-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3825510
1-[2-(4-chlorophenyl)ethyl]-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3825508
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate
CID 11578874
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3848865
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate (CID 2766304) is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate is COC(=O)c1c(C=C2C=Nc3ccc(OC)cc32)c(O)n(CCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate?
The InChIKey is QEUUURBVGIPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16-25(27(31)35-5)21(13-18-15-28-22-8-7-19(32-2)14-20(18)22)26(30)29(16)11-10-17-6-9-23(33-3)24(12-17)34-4/h6-9,12-15,30H,10-11H2,1-5H3.
What are the key properties of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate?
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 2766304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).