ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C25H28FN3O6S — CID 123375829

About ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123375829) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
• PubChem CID: 123375829
• Molecular Formula: C25H28FN3O6S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.17
• IUPAC Name: ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
• SMILES: CCCN([C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)OCC)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H28FN3O6S/c1-3-13-28(36(33,34)20-9-6-18(7-10-20)29(31)32)19-8-12-24-22(15-19)21-14-17(26)5-11-23(21)27(24)16-25(30)35-4-2/h5-7,9-11,14,19H,3-4,8,12-13,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: ZVCQYPRAMGOJGA-IBGZPJMESA-N
• XLogP: 4.21
• TPSA: 111.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

The IUPAC name of ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123375829) is ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

The canonical SMILES for ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCCN([C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)OCC)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

The InChIKey is ZVCQYPRAMGOJGA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-3-13-28(36(33,34)20-9-6-18(7-10-20)29(31)32)19-8-12-24-22(15-19)21-14-17(26)5-11-23(21)27(24)16-25(30)35-4-2/h5-7,9-11,14,19H,3-4,8,12-13,15-16H2,1-2H3/t19-/m0/s1.

What are the key properties of ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 517.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123375829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).