2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid

C32H27ClN2O2 — CID 45267392

About 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid

2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid (PubChem CID 45267392) has the molecular formula C32H27ClN2O2 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid
• PubChem CID: 45267392
• Molecular Formula: C32H27ClN2O2
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid
• SMILES: O=C(O)CC1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
• InChI: InChI=1S/C32H27ClN2O2/c33-25-12-10-24-11-14-26(34-29(24)19-25)13-8-21-4-3-5-23(16-21)20-35-30-7-2-1-6-27(30)28-17-22(18-32(36)37)9-15-31(28)35/h1-8,10-14,16,19,22H,9,15,17-18,20H2,(H,36,37)/b13-8+
• InChIKey: NHGLOTPMMQNRGG-MDWZMJQESA-N
• XLogP: 7.64
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid?

The IUPAC name of 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid (CID 45267392) is 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid.

What is the SMILES notation for 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid?

The canonical SMILES for 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid is O=C(O)CC1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1.

What is the InChIKey of 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid?

The InChIKey is NHGLOTPMMQNRGG-MDWZMJQESA-N. The full InChI is InChI=1S/C32H27ClN2O2/c33-25-12-10-24-11-14-26(34-29(24)19-25)13-8-21-4-3-5-23(16-21)20-35-30-7-2-1-6-27(30)28-17-22(18-32(36)37)9-15-31(28)35/h1-8,10-14,16,19,22H,9,15,17-18,20H2,(H,36,37)/b13-8+.

What are the key properties of 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid?

2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid has a molecular weight of 507.03 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]acetic acid is sourced from PubChem (CID 45267392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).