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

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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).