2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C32H33FN2O5 — CID 66811559

About 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811559) has the molecular formula C32H33FN2O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• PubChem CID: 66811559
• Molecular Formula: C32H33FN2O5
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• SMILES: COc1ccccc1CCC(=O)N(CCOc1ccccc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
• InChI: InChI=1S/C32H33FN2O5/c1-39-30-10-6-5-7-22(30)11-16-31(36)34(17-18-40-25-8-3-2-4-9-25)24-13-15-29-27(20-24)26-19-23(33)12-14-28(26)35(29)21-32(37)38/h2-10,12,14,19,24H,11,13,15-18,20-21H2,1H3,(H,37,38)/t24-/m0/s1
• InChIKey: OEICQXKSINZLDE-DEOSSOPVSA-N
• XLogP: 5.27
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.27
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 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811559) is 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccccc1CCC(=O)N(CCOc1ccccc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.

What is the InChIKey of 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

The InChIKey is OEICQXKSINZLDE-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-39-30-10-6-5-7-22(30)11-16-31(36)34(17-18-40-25-8-3-2-4-9-25)24-13-15-29-27(20-24)26-19-23(33)12-14-28(26)35(29)21-32(37)38/h2-10,12,14,19,24H,11,13,15-18,20-21H2,1H3,(H,37,38)/t24-/m0/s1.

What are the key properties of 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?

2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 544.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).