3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid

C25H17ClN2O2 — CID 53345610

IUPAC3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(-c4ccc5cc(Cl)ccc5n4)ccc32)c1
InChIInChI=1S/C25H17ClN2O2/c26-21-6-8-23-18(14-21)4-7-22(27-23)17-5-9-24-19(13-17)10-11-28(24)15-16-2-1-3-20(12-16)25(29)30/h1-14H,15H2,(H,29,30)
InChIKeyOJLAQSUAWVAHAO-UHFFFAOYSA-N
MW412.88 g/mol
LogP6.26
Rot. Bonds4

About 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid

3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 53345610) has the molecular formula C25H17ClN2O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid
PubChem CID53345610
Molecular FormulaC25H17ClN2O2
Molecular Weight412.88 g/mol
Exact Mass412.10
IUPAC Name3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(-c4ccc5cc(Cl)ccc5n4)ccc32)c1
InChIInChI=1S/C25H17ClN2O2/c26-21-6-8-23-18(14-21)4-7-22(27-23)17-5-9-24-19(13-17)10-11-28(24)15-16-2-1-3-20(12-16)25(29)30/h1-14H,15H2,(H,29,30)
InChIKeyOJLAQSUAWVAHAO-UHFFFAOYSA-N
XLogP6.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid (CID 53345610) is 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3cc(-c4ccc5cc(Cl)ccc5n4)ccc32)c1.
What is the InChIKey of 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is OJLAQSUAWVAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2/c26-21-6-8-23-18(14-21)4-7-22(27-23)17-5-9-24-19(13-17)10-11-28(24)15-16-2-1-3-20(12-16)25(29)30/h1-14H,15H2,(H,29,30).
What are the key properties of 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 412.88 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53345610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).