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

C27H24FN3O3 — CID 70327751

IUPAC3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C(=O)O)N3)cc1
InChIInChI=1S/C27H24FN3O3/c1-2-34-22-6-4-3-5-18(22)15-7-9-16(10-8-15)24-23-20(14-29)26(27(32)33)31-25(23)19-13-17(28)11-12-21(19)30-24/h3-13,20,26,31H,2,14,29H2,1H3,(H,32,33)
InChIKeyAOEUYRJGSHDHDM-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.03
Rot. Bonds6

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

3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (PubChem CID 70327751) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
PubChem CID70327751
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C(=O)O)N3)cc1
InChIInChI=1S/C27H24FN3O3/c1-2-34-22-6-4-3-5-18(22)15-7-9-16(10-8-15)24-23-20(14-29)26(27(32)33)31-25(23)19-13-17(28)11-12-21(19)30-24/h3-13,20,26,31H,2,14,29H2,1H3,(H,32,33)
InChIKeyAOEUYRJGSHDHDM-UHFFFAOYSA-N
XLogP5.03
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (CID 70327751) is 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C(=O)O)N3)cc1.
What is the InChIKey of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is AOEUYRJGSHDHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-2-34-22-6-4-3-5-18(22)15-7-9-16(10-8-15)24-23-20(14-29)26(27(32)33)31-25(23)19-13-17(28)11-12-21(19)30-24/h3-13,20,26,31H,2,14,29H2,1H3,(H,32,33).
What are the key properties of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 70327751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).