3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid

C28H26FN3O3 — CID 70327313

IUPAC3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C)(C(=O)O)N3)cc1
InChIInChI=1S/C28H26FN3O3/c1-3-35-23-7-5-4-6-19(23)16-8-10-17(11-9-16)25-24-21(15-30)28(2,27(33)34)32-26(24)20-14-18(29)12-13-22(20)31-25/h4-14,21,32H,3,15,30H2,1-2H3,(H,33,34)
InChIKeyQMYRVILTLIHCOF-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.42
Rot. Bonds6

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

3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid (PubChem CID 70327313) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid
PubChem CID70327313
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C)(C(=O)O)N3)cc1
InChIInChI=1S/C28H26FN3O3/c1-3-35-23-7-5-4-6-19(23)16-8-10-17(11-9-16)25-24-21(15-30)28(2,27(33)34)32-26(24)20-14-18(29)12-13-22(20)31-25/h4-14,21,32H,3,15,30H2,1-2H3,(H,33,34)
InChIKeyQMYRVILTLIHCOF-UHFFFAOYSA-N
XLogP5.42
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.42
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-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid (CID 70327313) is 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c3c2C(CN)C(C)(C(=O)O)N3)cc1.
What is the InChIKey of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is QMYRVILTLIHCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-3-35-23-7-5-4-6-19(23)16-8-10-17(11-9-16)25-24-21(15-30)28(2,27(33)34)32-26(24)20-14-18(29)12-13-22(20)31-25/h4-14,21,32H,3,15,30H2,1-2H3,(H,33,34).
What are the key properties of 3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid?
3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-8-fluoro-2-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 5.42, 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-methyl-1,3-dihydropyrrolo[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 70327313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).