(2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid

C27H23F2N3O3 — CID 70327339

IUPAC(2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(F)c(F)cc3c3c2C(CN)[C@H](C(=O)O)N3)cc1
InChIInChI=1S/C27H23F2N3O3/c1-2-35-22-6-4-3-5-16(22)14-7-9-15(10-8-14)24-23-18(13-30)26(27(33)34)32-25(23)17-11-19(28)20(29)12-21(17)31-24/h3-12,18,26,32H,2,13,30H2,1H3,(H,33,34)/t18?,26-/m1/s1
InChIKeyDPUNOIMUCVOEEG-WQGFSJIWSA-N
MW475.50 g/mol
LogP5.17
Rot. Bonds6

About (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid

(2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (PubChem CID 70327339) has the molecular formula C27H23F2N3O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
PubChem CID70327339
Molecular FormulaC27H23F2N3O3
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name(2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(F)c(F)cc3c3c2C(CN)[C@H](C(=O)O)N3)cc1
InChIInChI=1S/C27H23F2N3O3/c1-2-35-22-6-4-3-5-16(22)14-7-9-15(10-8-14)24-23-18(13-30)26(27(33)34)32-25(23)17-11-19(28)20(29)12-21(17)31-24/h3-12,18,26,32H,2,13,30H2,1H3,(H,33,34)/t18?,26-/m1/s1
InChIKeyDPUNOIMUCVOEEG-WQGFSJIWSA-N
XLogP5.17
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-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 (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (CID 70327339) is (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3cc(F)c(F)cc3c3c2C(CN)[C@H](C(=O)O)N3)cc1.
What is the InChIKey of (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is DPUNOIMUCVOEEG-WQGFSJIWSA-N. The full InChI is InChI=1S/C27H23F2N3O3/c1-2-35-22-6-4-3-5-16(22)14-7-9-15(10-8-14)24-23-18(13-30)26(27(33)34)32-25(23)17-11-19(28)20(29)12-21(17)31-24/h3-12,18,26,32H,2,13,30H2,1H3,(H,33,34)/t18?,26-/m1/s1.
What are the key properties of (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
(2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(aminomethyl)-4-[4-(2-ethoxyphenyl)phenyl]-7,8-difluoro-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 70327339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).