4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid

C31H27ClN2O2 — CID 45268232

IUPAC4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2ccccc2n1Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C31H27ClN2O2/c1-21-27(9-5-11-31(35)36)28-8-2-3-10-30(28)34(21)20-23-7-4-6-22(18-23)12-16-26-17-14-24-13-15-25(32)19-29(24)33-26/h2-4,6-8,10,12-19H,5,9,11,20H2,1H3,(H,35,36)/b16-12+
InChIKeyKTJFYWCIGWZLKT-FOWTUZBSSA-N
MW495.02 g/mol
LogP7.78
Rot. Bonds8

About 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid

4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 45268232) has the molecular formula C31H27ClN2O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid
PubChem CID45268232
Molecular FormulaC31H27ClN2O2
Molecular Weight495.02 g/mol
Exact Mass494.18
IUPAC Name4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2ccccc2n1Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C31H27ClN2O2/c1-21-27(9-5-11-31(35)36)28-8-2-3-10-30(28)34(21)20-23-7-4-6-22(18-23)12-16-26-17-14-24-13-15-25(32)19-29(24)33-26/h2-4,6-8,10,12-19H,5,9,11,20H2,1H3,(H,35,36)/b16-12+
InChIKeyKTJFYWCIGWZLKT-FOWTUZBSSA-N
XLogP7.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid (CID 45268232) is 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2ccccc2n1Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid?
The InChIKey is KTJFYWCIGWZLKT-FOWTUZBSSA-N. The full InChI is InChI=1S/C31H27ClN2O2/c1-21-27(9-5-11-31(35)36)28-8-2-3-10-30(28)34(21)20-23-7-4-6-22(18-23)12-16-26-17-14-24-13-15-25(32)19-29(24)33-26/h2-4,6-8,10,12-19H,5,9,11,20H2,1H3,(H,35,36)/b16-12+.
What are the key properties of 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid?
4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 495.02 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 45268232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).