1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid

C19H13ClN2O2 — CID 134178192

IUPAC1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
InChIInChI=1S/C19H13ClN2O2/c20-14-8-13-7-12(5-6-17(13)21-9-14)10-22-11-16(19(23)24)15-3-1-2-4-18(15)22/h1-9,11H,10H2,(H,23,24)
InChIKeyWVOFIXBTYDECBD-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.59
Rot. Bonds3

About 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid (PubChem CID 134178192) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid
PubChem CID134178192
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
InChIInChI=1S/C19H13ClN2O2/c20-14-8-13-7-12(5-6-17(13)21-9-14)10-22-11-16(19(23)24)15-3-1-2-4-18(15)22/h1-9,11H,10H2,(H,23,24)
InChIKeyWVOFIXBTYDECBD-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid (CID 134178192) is 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid is O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid?
The InChIKey is WVOFIXBTYDECBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-14-8-13-7-12(5-6-17(13)21-9-14)10-22-11-16(19(23)24)15-3-1-2-4-18(15)22/h1-9,11H,10H2,(H,23,24).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 134178192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).