(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one

C29H26F2N2O4S — CID 171079209

IUPAC(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
SMILESC=CCc1c(Oc2ccc(F)c(C(=O)/C=C/N(C)C)c2)c(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26F2N2O4S/c1-5-6-23-22-13-16-33(38(35,36)21-10-7-19(2)8-11-21)27(22)18-26(31)29(23)37-20-9-12-25(30)24(17-20)28(34)14-15-32(3)4/h5,7-18H,1,6H2,2-4H3/b15-14+
InChIKeyUASVEZUIHZRKJR-CCEZHUSRSA-N
MW536.60 g/mol
LogP6.24
Rot. Bonds9

About (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 171079209) has the molecular formula C29H26F2N2O4S and a molecular weight of 536.60 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
PubChem CID171079209
Molecular FormulaC29H26F2N2O4S
Molecular Weight536.60 g/mol
Exact Mass536.16
IUPAC Name(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
SMILESC=CCc1c(Oc2ccc(F)c(C(=O)/C=C/N(C)C)c2)c(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26F2N2O4S/c1-5-6-23-22-13-16-33(38(35,36)21-10-7-19(2)8-11-21)27(22)18-26(31)29(23)37-20-9-12-25(30)24(17-20)28(34)14-15-32(3)4/h5,7-18H,1,6H2,2-4H3/b15-14+
InChIKeyUASVEZUIHZRKJR-CCEZHUSRSA-N
XLogP6.24
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one (CID 171079209) is (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one is C=CCc1c(Oc2ccc(F)c(C(=O)/C=C/N(C)C)c2)c(F)cc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one?
The InChIKey is UASVEZUIHZRKJR-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H26F2N2O4S/c1-5-6-23-22-13-16-33(38(35,36)21-10-7-19(2)8-11-21)27(22)18-26(31)29(23)37-20-9-12-25(30)24(17-20)28(34)14-15-32(3)4/h5,7-18H,1,6H2,2-4H3/b15-14+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 536.60 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 171079209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).