3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

C27H26FN3O4S — CID 14987112

About 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 14987112) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
• PubChem CID: 14987112
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
• SMILES: O=C(O)CCn1c2c(c3c(Cc4cccnc4)cccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
• InChI: InChI=1S/C27H26FN3O4S/c28-20-6-9-22(10-7-20)36(34,35)30-21-8-11-24-23(16-21)27-19(15-18-3-2-13-29-17-18)4-1-5-25(27)31(24)14-12-26(32)33/h1-7,9-10,13,17,21,30H,8,11-12,14-16H2,(H,32,33)
• InChIKey: XICVFYBEXYLNNH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

The IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 14987112) is 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

The canonical SMILES for 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is O=C(O)CCn1c2c(c3c(Cc4cccnc4)cccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.

What is the InChIKey of 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

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

What are the key properties of 3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 4.08, 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]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 14987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).