3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid

C32H30ClN3O2 — CID 45272522

About 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid

3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid (PubChem CID 45272522) has the molecular formula C32H30ClN3O2 and a molecular weight of 524.06 g/mol. Its IUPAC name is 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid
• PubChem CID: 45272522
• Molecular Formula: C32H30ClN3O2
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid
• SMILES: O=C(O)CCN1CCC2c3ccccc3N(Cc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)C2C1
• InChI: InChI=1S/C32H30ClN3O2/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)28-14-16-35(21-31(28)36)17-15-32(37)38/h1-13,18-19,28,31H,14-17,20-21H2,(H,37,38)/b12-8+
• InChIKey: GMXZORXKOQRUQT-XYOKQWHBSA-N
• XLogP: 6.71
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid?

The IUPAC name of 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid (CID 45272522) is 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid.

What is the SMILES notation for 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid?

The canonical SMILES for 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid is O=C(O)CCN1CCC2c3ccccc3N(Cc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)C2C1.

What is the InChIKey of 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid?

The InChIKey is GMXZORXKOQRUQT-XYOKQWHBSA-N. The full InChI is InChI=1S/C32H30ClN3O2/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)28-14-16-35(21-31(28)36)17-15-32(37)38/h1-13,18-19,28,31H,14-17,20-21H2,(H,37,38)/b12-8+.

What are the key properties of 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid?

3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid has a molecular weight of 524.06 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 45272522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).