3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid

C21H20FN3O3 — CID 70327048

IUPAC3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C(=O)O)N3)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-28-13-6-3-11(4-7-13)18-17-15(10-23)20(21(26)27)25-19(17)14-9-12(22)5-8-16(14)24-18/h3-9,15,20,25H,2,10,23H2,1H3,(H,26,27)
InChIKeyQPOMGJZACRYXAM-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.36
Rot. Bonds5

About 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid

3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (PubChem CID 70327048) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
PubChem CID70327048
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C(=O)O)N3)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-28-13-6-3-11(4-7-13)18-17-15(10-23)20(21(26)27)25-19(17)14-9-12(22)5-8-16(14)24-18/h3-9,15,20,25H,2,10,23H2,1H3,(H,26,27)
InChIKeyQPOMGJZACRYXAM-UHFFFAOYSA-N
XLogP3.36
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (CID 70327048) is 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is CCOc1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C(=O)O)N3)cc1.
What is the InChIKey of 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is QPOMGJZACRYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-28-13-6-3-11(4-7-13)18-17-15(10-23)20(21(26)27)25-19(17)14-9-12(22)5-8-16(14)24-18/h3-9,15,20,25H,2,10,23H2,1H3,(H,26,27).
What are the key properties of 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-ethoxyphenyl)-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 70327048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).