4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C30H26N2O4 — CID 71212583

IUPAC4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3Cc2ccc(COc3ccccc3)cc2)c1
InChIInChI=1S/C30H26N2O4/c1-2-35-25-10-6-7-23(17-25)29-26-18-28(30(33)34)32(27(26)15-16-31-29)19-21-11-13-22(14-12-21)20-36-24-8-4-3-5-9-24/h3-18H,2,19-20H2,1H3,(H,33,34)
InChIKeyJGQLKNDETSHBRK-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.43
Rot. Bonds9

About 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71212583) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71212583
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3Cc2ccc(COc3ccccc3)cc2)c1
InChIInChI=1S/C30H26N2O4/c1-2-35-25-10-6-7-23(17-25)29-26-18-28(30(33)34)32(27(26)15-16-31-29)19-21-11-13-22(14-12-21)20-36-24-8-4-3-5-9-24/h3-18H,2,19-20H2,1H3,(H,33,34)
InChIKeyJGQLKNDETSHBRK-UHFFFAOYSA-N
XLogP6.43
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212622
4-(3-ethoxyphenyl)-1-[2-(4-pyridin-3-yloxyphenoxy)ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212120
4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 144508888
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 90193731
1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
CID 22310972
4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 90193779
4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 42803250
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
CID 86756696
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
1-benzyl-N-hexyl-4-phenylmethoxyindole-2-carboxamide
CID 42804017

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71212583) is 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3Cc2ccc(COc3ccccc3)cc2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is JGQLKNDETSHBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-2-35-25-10-6-7-23(17-25)29-26-18-28(30(33)34)32(27(26)15-16-31-29)19-21-11-13-22(14-12-21)20-36-24-8-4-3-5-9-24/h3-18H,2,19-20H2,1H3,(H,33,34).
What are the key properties of 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-1-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71212583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).