3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

C19H17NO5 — CID 50742419

IUPAC3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(C=O)c3ccc(OC)cc32)cc1
InChIInChI=1S/C19H17NO5/c1-24-13-5-3-12(4-6-13)10-20-17-9-14(25-2)7-8-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyUYTMKFGAMMCWAW-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.22
Rot. Bonds6

About 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 50742419) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID50742419
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(C=O)c3ccc(OC)cc32)cc1
InChIInChI=1S/C19H17NO5/c1-24-13-5-3-12(4-6-13)10-20-17-9-14(25-2)7-8-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyUYTMKFGAMMCWAW-UHFFFAOYSA-N
XLogP3.22
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208575
methyl 3-formyl-6-methoxy-1-methylindole-2-carboxylate
CID 4777747
3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208611
1-(3,3-dimethyl-2-oxobutyl)-6-methoxy-2-methylindole-3-carbaldehyde
CID 142842718
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520

Frequently Asked Questions

What is the IUPAC name of 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 50742419) is 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(C=O)c3ccc(OC)cc32)cc1.
What is the InChIKey of 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is UYTMKFGAMMCWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-24-13-5-3-12(4-6-13)10-20-17-9-14(25-2)7-8-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?
3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 50742419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).