3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid

C31H28ClN3O2 — CID 45267388

IUPAC3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIInChI=1S/C31H28ClN3O2/c1-34(16-15-31(36)37)20-25-21-35(30-8-3-2-7-28(25)30)19-23-6-4-5-22(17-23)9-13-27-14-11-24-10-12-26(32)18-29(24)33-27/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,36,37)/b13-9+
InChIKeyCNIJJXTUVIHAOG-UKTHLTGXSA-N
MW510.04 g/mol
LogP6.97
Rot. Bonds9

About 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid

3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid (PubChem CID 45267388) has the molecular formula C31H28ClN3O2 and a molecular weight of 510.04 g/mol. Its IUPAC name is 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid
PubChem CID45267388
Molecular FormulaC31H28ClN3O2
Molecular Weight510.04 g/mol
Exact Mass509.19
IUPAC Name3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIInChI=1S/C31H28ClN3O2/c1-34(16-15-31(36)37)20-25-21-35(30-8-3-2-7-28(25)30)19-23-6-4-5-22(17-23)9-13-27-14-11-24-10-12-26(32)18-29(24)33-27/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,36,37)/b13-9+
InChIKeyCNIJJXTUVIHAOG-UKTHLTGXSA-N
XLogP6.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid (CID 45267388) is 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12.
What is the InChIKey of 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid?
The InChIKey is CNIJJXTUVIHAOG-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H28ClN3O2/c1-34(16-15-31(36)37)20-25-21-35(30-8-3-2-7-28(25)30)19-23-6-4-5-22(17-23)9-13-27-14-11-24-10-12-26(32)18-29(24)33-27/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,36,37)/b13-9+.
What are the key properties of 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid?
3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid has a molecular weight of 510.04 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 45267388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).