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

C32H26ClN3O2 — CID 45269111

IUPAC3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1
InChIInChI=1S/C32H26ClN3O2/c33-25-11-9-24-10-13-26(34-29(24)19-25)12-8-22-4-3-5-23(18-22)20-36-30-7-2-1-6-27(30)28-21-35(16-14-31(28)36)17-15-32(37)38/h1-7,9-11,13,18-19H,14-17,20-21H2,(H,37,38)
InChIKeyCXFFELALVSSYDD-UHFFFAOYSA-N
MW520.03 g/mol
LogP6.12
Rot. Bonds5

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

3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (PubChem CID 45269111) has the molecular formula C32H26ClN3O2 and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
PubChem CID45269111
Molecular FormulaC32H26ClN3O2
Molecular Weight520.03 g/mol
Exact Mass519.17
IUPAC Name3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1
InChIInChI=1S/C32H26ClN3O2/c33-25-11-9-24-10-13-26(34-29(24)19-25)12-8-22-4-3-5-23(18-22)20-36-30-7-2-1-6-27(30)28-21-35(16-14-31(28)36)17-15-32(37)38/h1-7,9-11,13,18-19H,14-17,20-21H2,(H,37,38)
InChIKeyCXFFELALVSSYDD-UHFFFAOYSA-N
XLogP6.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (CID 45269111) is 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1.
What is the InChIKey of 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
The InChIKey is CXFFELALVSSYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O2/c33-25-11-9-24-10-13-26(34-29(24)19-25)12-8-22-4-3-5-23(18-22)20-36-30-7-2-1-6-27(30)28-21-35(16-14-31(28)36)17-15-32(37)38/h1-7,9-11,13,18-19H,14-17,20-21H2,(H,37,38).
What are the key properties of 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?
3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid has a molecular weight of 520.03 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[2-(7-chloroquinolin-2-yl)ethynyl]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 45269111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).