2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate

C21H22ClNO6S — CID 173238663

IUPAC2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate
SMILESCOc1cc2c(cc1OCCOS(C)(=O)=O)N(C(=O)C=Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H22ClNO6S/c1-27-19-13-16-9-10-23(21(24)8-7-15-5-3-4-6-17(15)22)18(16)14-20(19)28-11-12-29-30(2,25)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHWKAKMGENMUKLI-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.31
Rot. Bonds8

About 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate

2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate (PubChem CID 173238663) has the molecular formula C21H22ClNO6S and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate
PubChem CID173238663
Molecular FormulaC21H22ClNO6S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Name2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate
SMILESCOc1cc2c(cc1OCCOS(C)(=O)=O)N(C(=O)C=Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H22ClNO6S/c1-27-19-13-16-9-10-23(21(24)8-7-15-5-3-4-6-17(15)22)18(16)14-20(19)28-11-12-29-30(2,25)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHWKAKMGENMUKLI-UHFFFAOYSA-N
XLogP3.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 10159682
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-[5-methoxy-6-(2-morpholin-4-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 10186800
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
3-(2-chlorophenyl)-1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]prop-2-en-1-one
CID 75159820
3-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 3385178
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 118689456
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902
3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one
CID 4869846
2-bromo-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568920

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate?
The IUPAC name of 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate (CID 173238663) is 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate is COc1cc2c(cc1OCCOS(C)(=O)=O)N(C(=O)C=Cc1ccccc1Cl)CC2.
What is the InChIKey of 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate?
The InChIKey is HWKAKMGENMUKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6S/c1-27-19-13-16-9-10-23(21(24)8-7-15-5-3-4-6-17(15)22)18(16)14-20(19)28-11-12-29-30(2,25)26/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate?
2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate has a molecular weight of 451.93 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 173238663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).