ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate

C20H18BrNO4S — CID 10253077

IUPACethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H18BrNO4S/c1-2-26-20(23)13-12-17-16-10-6-7-11-18(16)22(19(17)14-21)27(24,25)15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+
InChIKeyNENNWKILUMYVBW-OUKQBFOZSA-N
MW448.34 g/mol
LogP4.35
Rot. Bonds6

About ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate (PubChem CID 10253077) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
PubChem CID10253077
Molecular FormulaC20H18BrNO4S
Molecular Weight448.34 g/mol
Exact Mass447.01
IUPAC Nameethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H18BrNO4S/c1-2-26-20(23)13-12-17-16-10-6-7-11-18(16)22(19(17)14-21)27(24,25)15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+
InChIKeyNENNWKILUMYVBW-OUKQBFOZSA-N
XLogP4.35
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
CID 10050742
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
CID 86057348
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
CID 143275089
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
CID 54083886
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate (CID 10253077) is ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate?
The InChIKey is NENNWKILUMYVBW-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-2-26-20(23)13-12-17-16-10-6-7-11-18(16)22(19(17)14-21)27(24,25)15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+.
What are the key properties of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate?
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate has a molecular weight of 448.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 10253077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).