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

C31H26ClN3O2 — CID 45270876

IUPAC2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid
SMILESO=C(O)CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIInChI=1S/C31H26ClN3O2/c32-24-11-9-23-10-13-25(33-28(23)17-24)12-8-21-4-3-5-22(16-21)18-35-29-7-2-1-6-26(29)27-19-34(20-31(36)37)15-14-30(27)35/h1-13,16-17H,14-15,18-20H2,(H,36,37)/b12-8+
InChIKeyWDOGIYXRQBGYAH-XYOKQWHBSA-N
MW508.02 g/mol
LogP6.50
Rot. Bonds6

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

2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid (PubChem CID 45270876) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid
PubChem CID45270876
Molecular FormulaC31H26ClN3O2
Molecular Weight508.02 g/mol
Exact Mass507.17
IUPAC Name2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid
SMILESO=C(O)CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIInChI=1S/C31H26ClN3O2/c32-24-11-9-23-10-13-25(33-28(23)17-24)12-8-21-4-3-5-22(16-21)18-35-29-7-2-1-6-26(29)27-19-34(20-31(36)37)15-14-30(27)35/h1-13,16-17H,14-15,18-20H2,(H,36,37)/b12-8+
InChIKeyWDOGIYXRQBGYAH-XYOKQWHBSA-N
XLogP6.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.50
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 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid (CID 45270876) is 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid is O=C(O)CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1.
What is the InChIKey of 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid?
The InChIKey is WDOGIYXRQBGYAH-XYOKQWHBSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c32-24-11-9-23-10-13-25(33-28(23)17-24)12-8-21-4-3-5-22(16-21)18-35-29-7-2-1-6-26(29)27-19-34(20-31(36)37)15-14-30(27)35/h1-13,16-17H,14-15,18-20H2,(H,36,37)/b12-8+.
What are the key properties of 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid?
2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid has a molecular weight of 508.02 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]acetic acid is sourced from PubChem (CID 45270876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).