3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride

C27H27ClFN3O4S — CID 19754509

About 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride

3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride (PubChem CID 19754509) has the molecular formula C27H27ClFN3O4S and a molecular weight of 544.05 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
• PubChem CID: 19754509
• Molecular Formula: C27H27ClFN3O4S
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCn1c2c(c3cc(Cc4cccnc4)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
• InChI: InChI=1S/C27H26FN3O4S.ClH/c28-20-4-7-22(8-5-20)36(34,35)30-21-6-10-26-24(16-21)23-15-18(14-19-2-1-12-29-17-19)3-9-25(23)31(26)13-11-27(32)33;/h1-5,7-9,12,15,17,21,30H,6,10-11,13-14,16H2,(H,32,33);1H
• InChIKey: WDSBTQLLBNQUMX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride?

The IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride (CID 19754509) is 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCn1c2c(c3cc(Cc4cccnc4)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.

What is the InChIKey of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride?

The InChIKey is WDSBTQLLBNQUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S.ClH/c28-20-4-7-22(8-5-20)36(34,35)30-21-6-10-26-24(16-21)23-15-18(14-19-2-1-12-29-17-19)3-9-25(23)31(26)13-11-27(32)33;/h1-5,7-9,12,15,17,21,30H,6,10-11,13-14,16H2,(H,32,33);1H.

What are the key properties of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride?

3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride has a molecular weight of 544.05 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 19754509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).