2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C23H25NO4S — CID 153293620

IUPAC2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)C(C)C2CCc3c(c4ccccc4n3CC(=O)O)C2)cc1
InChIInChI=1S/C23H25NO4S/c1-15-7-10-18(11-8-15)29(27,28)16(2)17-9-12-22-20(13-17)19-5-3-4-6-21(19)24(22)14-23(25)26/h3-8,10-11,16-17H,9,12-14H2,1-2H3,(H,25,26)
InChIKeyYTNBPFFYPKCVRW-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.00
Rot. Bonds5

About 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 153293620) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID153293620
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)C(C)C2CCc3c(c4ccccc4n3CC(=O)O)C2)cc1
InChIInChI=1S/C23H25NO4S/c1-15-7-10-18(11-8-15)29(27,28)16(2)17-9-12-22-20(13-17)19-5-3-4-6-21(19)24(22)14-23(25)26/h3-8,10-11,16-17H,9,12-14H2,1-2H3,(H,25,26)
InChIKeyYTNBPFFYPKCVRW-UHFFFAOYSA-N
XLogP4.00
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 153293620) is 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is Cc1ccc(S(=O)(=O)C(C)C2CCc3c(c4ccccc4n3CC(=O)O)C2)cc1.
What is the InChIKey of 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is YTNBPFFYPKCVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-15-7-10-18(11-8-15)29(27,28)16(2)17-9-12-22-20(13-17)19-5-3-4-6-21(19)24(22)14-23(25)26/h3-8,10-11,16-17H,9,12-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 411.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-methylphenyl)sulfonylethyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 153293620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).