4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C21H22N2O4 — CID 90193731

IUPAC4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCc1cccc(-c2nccc3c2cc(C(=O)O)n3CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H22N2O4/c1-13-6-5-7-14(10-13)19-15-11-17(20(25)26)23(16(15)8-9-22-19)12-18(24)27-21(2,3)4/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyGODQDFCVFBSKLZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.05
Rot. Bonds4

About 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 90193731) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID90193731
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCc1cccc(-c2nccc3c2cc(C(=O)O)n3CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H22N2O4/c1-13-6-5-7-14(10-13)19-15-11-17(20(25)26)23(16(15)8-9-22-19)12-18(24)27-21(2,3)4/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyGODQDFCVFBSKLZ-UHFFFAOYSA-N
XLogP4.05
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 90193779
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-[[4-(phenoxymethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212583
4-(3-ethoxyphenyl)-1-[2-(4-pyridin-3-yloxyphenoxy)ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212120
tert-butyl 4-(3-fluorophenyl)-2-methylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 126563638
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
tert-butyl 2-[6-methyl-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 145086488
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
tert-butyl 2-[[4-[2-methoxy-5-(3-methylphenyl)phenyl]-2-pyridinyl]methoxy]acetate
CID 130466575
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
tert-butyl 2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2,5-dimethylindol-1-yl]acetate
CID 67150691

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 90193731) is 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is Cc1cccc(-c2nccc3c2cc(C(=O)O)n3CC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is GODQDFCVFBSKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-6-5-7-14(10-13)19-15-11-17(20(25)26)23(16(15)8-9-22-19)12-18(24)27-21(2,3)4/h5-11H,12H2,1-4H3,(H,25,26).
What are the key properties of 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 90193731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).