2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid

C25H29FN2O5S — CID 45107220

IUPAC2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid
SMILESCC(C)(O)CCn1c2c(c3ccccc31)CC(N(CC(=O)O)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H29FN2O5S/c1-25(2,31)13-14-27-22-6-4-3-5-20(22)21-15-18(9-12-23(21)27)28(16-24(29)30)34(32,33)19-10-7-17(26)8-11-19/h3-8,10-11,18,31H,9,12-16H2,1-2H3,(H,29,30)
InChIKeyPKKAEJNJYNPIDQ-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.57
Rot. Bonds8

About 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid

2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid (PubChem CID 45107220) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid
PubChem CID45107220
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Name2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid
SMILESCC(C)(O)CCn1c2c(c3ccccc31)CC(N(CC(=O)O)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C25H29FN2O5S/c1-25(2,31)13-14-27-22-6-4-3-5-20(22)21-15-18(9-12-23(21)27)28(16-24(29)30)34(32,33)19-10-7-17(26)8-11-19/h3-8,10-11,18,31H,9,12-16H2,1-2H3,(H,29,30)
InChIKeyPKKAEJNJYNPIDQ-UHFFFAOYSA-N
XLogP3.57
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid (CID 45107220) is 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid is CC(C)(O)CCn1c2c(c3ccccc31)CC(N(CC(=O)O)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid?
The InChIKey is PKKAEJNJYNPIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-25(2,31)13-14-27-22-6-4-3-5-20(22)21-15-18(9-12-23(21)27)28(16-24(29)30)34(32,33)19-10-7-17(26)8-11-19/h3-8,10-11,18,31H,9,12-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid?
2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid has a molecular weight of 488.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-[9-(3-hydroxy-3-methylbutyl)-1,2,3,4-tetrahydrocarbazol-3-yl]amino]acetic acid is sourced from PubChem (CID 45107220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).