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

C25H17ClN2O2 — CID 53345609

IUPAC3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5cc(Cl)ccc5n4)cc32)c1
InChIInChI=1S/C25H17ClN2O2/c26-21-7-9-23-18(13-21)6-8-22(27-23)19-5-4-17-10-11-28(24(17)14-19)15-16-2-1-3-20(12-16)25(29)30/h1-14H,15H2,(H,29,30)
InChIKeyRFUITWPLTISXDP-UHFFFAOYSA-N
MW412.88 g/mol
LogP6.26
Rot. Bonds4

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

3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 53345609) has the molecular formula C25H17ClN2O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid
PubChem CID53345609
Molecular FormulaC25H17ClN2O2
Molecular Weight412.88 g/mol
Exact Mass412.10
IUPAC Name3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5cc(Cl)ccc5n4)cc32)c1
InChIInChI=1S/C25H17ClN2O2/c26-21-7-9-23-18(13-21)6-8-22(27-23)19-5-4-17-10-11-28(24(17)14-19)15-16-2-1-3-20(12-16)25(29)30/h1-14H,15H2,(H,29,30)
InChIKeyRFUITWPLTISXDP-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-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid (CID 53345609) is 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5cc(Cl)ccc5n4)cc32)c1.
What is the InChIKey of 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
The InChIKey is RFUITWPLTISXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2/c26-21-7-9-23-18(13-21)6-8-22(27-23)19-5-4-17-10-11-28(24(17)14-19)15-16-2-1-3-20(12-16)25(29)30/h1-14H,15H2,(H,29,30).
What are the key properties of 3-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid?
3-[[6-(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-[[6-(6-chloroquinolin-2-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 53345609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).