(E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid

C17H13NO4S — CID 53464768

IUPAC(E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H13NO4S/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)23(21,22)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
InChIKeyTUAZQHVEGHPVSA-VQHVLOKHSA-N
MW327.36 g/mol
LogP2.98
Rot. Bonds4

About (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid

(E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid (PubChem CID 53464768) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid
PubChem CID53464768
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name(E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H13NO4S/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)23(21,22)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
InChIKeyTUAZQHVEGHPVSA-VQHVLOKHSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid (CID 53464768) is (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid?
The InChIKey is TUAZQHVEGHPVSA-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)23(21,22)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid?
(E)-3-[1-(benzenesulfonyl)indol-5-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 (E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 53464768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).