(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

C19H19NO6S — CID 1042485

IUPAC(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C19H19NO6S/c1-25-16-11-13(7-8-18(21)22)12-17(19(16)26-2)27(23,24)20-10-9-14-5-3-4-6-15(14)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b8-7+
InChIKeyVOCNVRJXSJPINX-BQYQJAHWSA-N
MW389.43 g/mol
LogP2.55
Rot. Bonds6

About (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 1042485) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID1042485
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
InChIInChI=1S/C19H19NO6S/c1-25-16-11-13(7-8-18(21)22)12-17(19(16)26-2)27(23,24)20-10-9-14-5-3-4-6-15(14)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b8-7+
InChIKeyVOCNVRJXSJPINX-BQYQJAHWSA-N
XLogP2.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 1042485) is (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC.
What is the InChIKey of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is VOCNVRJXSJPINX-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-16-11-13(7-8-18(21)22)12-17(19(16)26-2)27(23,24)20-10-9-14-5-3-4-6-15(14)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1042485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).