3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid

C32H27Cl2N3O2 — CID 45268240

IUPAC3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(Cl)c(Cl)cc4n3)c2)C1
InChIInChI=1S/C32H27Cl2N3O2/c33-27-17-23-9-11-24(35-29(23)18-28(27)34)10-8-21-4-3-5-22(16-21)19-37-30-7-2-1-6-25(30)26-20-36(14-12-31(26)37)15-13-32(38)39/h1-11,16-18H,12-15,19-20H2,(H,38,39)/b10-8+
InChIKeyKKUYSSGPFKJLAR-CSKARUKUSA-N
MW556.49 g/mol
LogP7.55
Rot. Bonds7

About 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid

3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (PubChem CID 45268240) has the molecular formula C32H27Cl2N3O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
PubChem CID45268240
Molecular FormulaC32H27Cl2N3O2
Molecular Weight556.49 g/mol
Exact Mass555.15
IUPAC Name3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(Cl)c(Cl)cc4n3)c2)C1
InChIInChI=1S/C32H27Cl2N3O2/c33-27-17-23-9-11-24(35-29(23)18-28(27)34)10-8-21-4-3-5-22(16-21)19-37-30-7-2-1-6-25(30)26-20-36(14-12-31(26)37)15-13-32(38)39/h1-11,16-18H,12-15,19-20H2,(H,38,39)/b10-8+
InChIKeyKKUYSSGPFKJLAR-CSKARUKUSA-N
XLogP7.55
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (CID 45268240) is 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(Cl)c(Cl)cc4n3)c2)C1.
What is the InChIKey of 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The InChIKey is KKUYSSGPFKJLAR-CSKARUKUSA-N. The full InChI is InChI=1S/C32H27Cl2N3O2/c33-27-17-23-9-11-24(35-29(23)18-28(27)34)10-8-21-4-3-5-22(16-21)19-37-30-7-2-1-6-25(30)26-20-36(14-12-31(26)37)15-13-32(38)39/h1-11,16-18H,12-15,19-20H2,(H,38,39)/b10-8+.
What are the key properties of 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid has a molecular weight of 556.49 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 45268240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).