3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid

C17H13NO4S — CID 67045077

IUPAC3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO4S/c19-17(20)11-10-14-12-13-6-4-5-9-16(13)18(14)23(21,22)15-7-2-1-3-8-15/h1-12H,(H,19,20)
InChIKeyLFKPVLOZTMRKKQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.98
Rot. Bonds4

About 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid

3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid (PubChem CID 67045077) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
PubChem CID67045077
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13NO4S/c19-17(20)11-10-14-12-13-6-4-5-9-16(13)18(14)23(21,22)15-7-2-1-3-8-15/h1-12H,(H,19,20)
InChIKeyLFKPVLOZTMRKKQ-UHFFFAOYSA-N
XLogP2.98
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid
CID 67043803
1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
CID 23254190
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
CID 88588324
CID 88588324
1-(benzenesulfonyl)-2-chloroindole
CID 14416100
1-(benzenesulfonyl)-2-(chloromethyl)indole
CID 18925433
[1-(benzenesulfonyl)indol-2-yl]-trimethylstannane
CID 15421387
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
[1-(benzenesulfonyl)indol-2-yl]-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]methanol
CID 10603182
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
bis[3,4-bis[1-(benzenesulfonyl)indol-2-yl]phenyl]methanone
CID 174625594
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]prop-2-enoic acid
CID 68687624

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid (CID 67045077) is 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid?
The InChIKey is LFKPVLOZTMRKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-17(20)11-10-14-12-13-6-4-5-9-16(13)18(14)23(21,22)15-7-2-1-3-8-15/h1-12H,(H,19,20).
What are the key properties of 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid?
3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid has a molecular weight of 327.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67045077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).