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

C32H30ClN3O2 — CID 45271629

IUPAC3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIInChI=1S/C32H30ClN3O2/c1-35(18-16-32(37)38)17-15-26-22-36(31-8-3-2-7-29(26)31)21-24-6-4-5-23(19-24)9-13-28-14-11-25-10-12-27(33)20-30(25)34-28/h2-14,19-20,22H,15-18,21H2,1H3,(H,37,38)/b13-9+
InChIKeyNBUBMUGIBJKTSQ-UKTHLTGXSA-N
MW524.06 g/mol
LogP7.01
Rot. Bonds10

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

3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid (PubChem CID 45271629) has the molecular formula C32H30ClN3O2 and a molecular weight of 524.06 g/mol. Its IUPAC name is 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid
PubChem CID45271629
Molecular FormulaC32H30ClN3O2
Molecular Weight524.06 g/mol
Exact Mass523.20
IUPAC Name3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIInChI=1S/C32H30ClN3O2/c1-35(18-16-32(37)38)17-15-26-22-36(31-8-3-2-7-29(26)31)21-24-6-4-5-23(19-24)9-13-28-14-11-25-10-12-27(33)20-30(25)34-28/h2-14,19-20,22H,15-18,21H2,1H3,(H,37,38)/b13-9+
InChIKeyNBUBMUGIBJKTSQ-UKTHLTGXSA-N
XLogP7.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid (CID 45271629) is 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid is CN(CCC(=O)O)CCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12.
What is the InChIKey of 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid?
The InChIKey is NBUBMUGIBJKTSQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H30ClN3O2/c1-35(18-16-32(37)38)17-15-26-22-36(31-8-3-2-7-29(26)31)21-24-6-4-5-23(19-24)9-13-28-14-11-25-10-12-27(33)20-30(25)34-28/h2-14,19-20,22H,15-18,21H2,1H3,(H,37,38)/b13-9+.
What are the key properties of 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid?
3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid has a molecular weight of 524.06 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]indol-3-yl]ethyl-methylamino]propanoic acid is sourced from PubChem (CID 45271629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).