(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal

C22H25NO5S — CID 89211460

IUPAC(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal
SMILESCCCCOc1ccc(S(=O)(=O)N2CC(/C=C/C=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C22H25NO5S/c1-3-4-14-28-18-7-10-20(11-8-18)29(25,26)23-16-17(6-5-13-24)21-15-19(27-2)9-12-22(21)23/h5-13,15,17H,3-4,14,16H2,1-2H3/b6-5+
InChIKeyXSXQGIMKLCZRGQ-AATRIKPKSA-N
MW415.51 g/mol
LogP3.92
Rot. Bonds9

About (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal

(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal (PubChem CID 89211460) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal
PubChem CID89211460
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal
SMILESCCCCOc1ccc(S(=O)(=O)N2CC(/C=C/C=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C22H25NO5S/c1-3-4-14-28-18-7-10-20(11-8-18)29(25,26)23-16-17(6-5-13-24)21-15-19(27-2)9-12-22(21)23/h5-13,15,17H,3-4,14,16H2,1-2H3/b6-5+
InChIKeyXSXQGIMKLCZRGQ-AATRIKPKSA-N
XLogP3.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal (CID 89211460) is (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal is CCCCOc1ccc(S(=O)(=O)N2CC(/C=C/C=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal?
The InChIKey is XSXQGIMKLCZRGQ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-3-4-14-28-18-7-10-20(11-8-18)29(25,26)23-16-17(6-5-13-24)21-15-19(27-2)9-12-22(21)23/h5-13,15,17H,3-4,14,16H2,1-2H3/b6-5+.
What are the key properties of (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal?
(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal has a molecular weight of 415.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal is sourced from PubChem (CID 89211460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).