3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

C21H21FN2O5S — CID 14987078

IUPAC3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESO=C(O)CCn1c2c(c3cc(O)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H21FN2O5S/c22-13-1-5-16(6-2-13)30(28,29)23-14-3-7-19-17(11-14)18-12-15(25)4-8-20(18)24(19)10-9-21(26)27/h1-2,4-6,8,12,14,23,25H,3,7,9-11H2,(H,26,27)
InChIKeyWZDTXQLKRLQJDH-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.80
Rot. Bonds6

About 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (PubChem CID 14987078) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
PubChem CID14987078
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
SMILESO=C(O)CCn1c2c(c3cc(O)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H21FN2O5S/c22-13-1-5-16(6-2-13)30(28,29)23-14-3-7-19-17(11-14)18-12-15(25)4-8-20(18)24(19)10-9-21(26)27/h1-2,4-6,8,12,14,23,25H,3,7,9-11H2,(H,26,27)
InChIKeyWZDTXQLKRLQJDH-UHFFFAOYSA-N
XLogP2.80
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 53250537
benzoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250390
3-cyclopentylpropanoic acid;3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 53250235
3-[3-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;hydrochloride
CID 19754509
methyl 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 14687304
sodium;hydride;3-[3-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 173377940
3-[3-[[4-(dimethylamino)phenyl]sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 170652548
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
3-[3-[(4-fluorophenyl)sulfonylamino]-5-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 14987112
2-[6-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]acetic acid
CID 67997623
3-[3-[(4-fluorophenyl)sulfanylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 142830894

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid (CID 14987078) is 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is O=C(O)CCn1c2c(c3cc(O)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
The InChIKey is WZDTXQLKRLQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c22-13-1-5-16(6-2-13)30(28,29)23-14-3-7-19-17(11-14)18-12-15(25)4-8-20(18)24(19)10-9-21(26)27/h1-2,4-6,8,12,14,23,25H,3,7,9-11H2,(H,26,27).
What are the key properties of 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid?
3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid has a molecular weight of 432.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)sulfonylamino]-6-hydroxy-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 14987078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).