(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one

C20H19ClN2O3S — CID 16751450

IUPAC(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3c(Cl)cccc32)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-7-9-15(10-8-14)27(25,26)23-13-16(19(24)11-12-22(2)3)20-17(21)5-4-6-18(20)23/h4-13H,1-3H3/b12-11+
InChIKeyPQLORYXDHPWWMD-VAWYXSNFSA-N
MW402.90 g/mol
LogP4.10
Rot. Bonds5

About (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 16751450) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID16751450
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3c(Cl)cccc32)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-7-9-15(10-8-14)27(25,26)23-13-16(19(24)11-12-22(2)3)20-17(21)5-4-6-18(20)23/h4-13H,1-3H3/b12-11+
InChIKeyPQLORYXDHPWWMD-VAWYXSNFSA-N
XLogP4.10
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
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)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 16751450) is (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3c(Cl)cccc32)cc1.
What is the InChIKey of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is PQLORYXDHPWWMD-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-14-7-9-15(10-8-14)27(25,26)23-13-16(19(24)11-12-22(2)3)20-17(21)5-4-6-18(20)23/h4-13H,1-3H3/b12-11+.
What are the key properties of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 402.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 16751450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).