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

C27H24ClN3O3 — CID 70327341

IUPAC(2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(Cl)ccc3c3c2C(CN)[C@H](C(=O)O)N3)cc1
InChIInChI=1S/C27H24ClN3O3/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)19-12-11-17(28)13-21(19)30-24/h3-13,20,26,31H,2,14,29H2,1H3,(H,32,33)/t20?,26-/m1/s1
InChIKeyGSJUNQCJNITGKH-NBXNUCLWSA-N
MW473.96 g/mol
LogP5.54
Rot. Bonds6

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

(2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (PubChem CID 70327341) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
PubChem CID70327341
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name(2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3cc(Cl)ccc3c3c2C(CN)[C@H](C(=O)O)N3)cc1
InChIInChI=1S/C27H24ClN3O3/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)19-12-11-17(28)13-21(19)30-24/h3-13,20,26,31H,2,14,29H2,1H3,(H,32,33)/t20?,26-/m1/s1
InChIKeyGSJUNQCJNITGKH-NBXNUCLWSA-N
XLogP5.54
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid (CID 70327341) is (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3cc(Cl)ccc3c3c2C(CN)[C@H](C(=O)O)N3)cc1.
What is the InChIKey of (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is GSJUNQCJNITGKH-NBXNUCLWSA-N. The full InChI is InChI=1S/C27H24ClN3O3/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)19-12-11-17(28)13-21(19)30-24/h3-13,20,26,31H,2,14,29H2,1H3,(H,32,33)/t20?,26-/m1/s1.
What are the key properties of (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid?
(2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 473.96 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(aminomethyl)-7-chloro-4-[4-(2-ethoxyphenyl)phenyl]-2,3-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 70327341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).