3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

C29H35FN2O6S — CID 53250235

About 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 53250235) has the molecular formula C29H35FN2O6S and a molecular weight of 558.67 g/mol. Its IUPAC name is 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
• PubChem CID: 53250235
• Molecular Formula: C29H35FN2O6S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
• SMILES: O=C(O)CCC1CCCC1.O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
• InChI: InChI=1S/C21H21FN2O4S.C8H14O2/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26;9-8(10)6-5-7-3-1-2-4-7/h1-6,8-9,15,23H,7,10-13H2,(H,25,26);7H,1-6H2,(H,9,10)/t15-;/m1./s1
• InChIKey: MBENECVJVRMHJH-XFULWGLBSA-N
• XLogP: 5.13
• TPSA: 125.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
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-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?

The IUPAC name of 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 53250235) is 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

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

The canonical SMILES for 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is O=C(O)CCC1CCCC1.O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2.

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

The InChIKey is MBENECVJVRMHJH-XFULWGLBSA-N. The full InChI is InChI=1S/C21H21FN2O4S.C8H14O2/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26;9-8(10)6-5-7-3-1-2-4-7/h1-6,8-9,15,23H,7,10-13H2,(H,25,26);7H,1-6H2,(H,9,10)/t15-;/m1./s1.

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

3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 558.67 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 53250235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).