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

C31H28ClN3O3 — CID 45271619

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

3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (PubChem CID 45271619) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
• PubChem CID: 45271619
• Molecular Formula: C31H28ClN3O3
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid
• SMILES: O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)C1
• InChI: InChI=1S/C31H28ClN3O3/c32-23-10-8-22-9-11-24(33-28(22)17-23)20-38-25-5-3-4-21(16-25)18-35-29-7-2-1-6-26(29)27-19-34(14-12-30(27)35)15-13-31(36)37/h1-11,16-17H,12-15,18-20H2,(H,36,37)
• InChIKey: UGFDLXGVQIZUGJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?

The IUPAC name of 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid (CID 45271619) is 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)C1.

What is the InChIKey of 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?

The InChIKey is UGFDLXGVQIZUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c32-23-10-8-22-9-11-24(33-28(22)17-23)20-38-25-5-3-4-21(16-25)18-35-29-7-2-1-6-26(29)27-19-34(14-12-30(27)35)15-13-31(36)37/h1-11,16-17H,12-15,18-20H2,(H,36,37).

What are the key properties of 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid?

3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid has a molecular weight of 526.04 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 45271619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).