ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate

C24H23Cl2NO6S — CID 54083886

IUPACethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(C=CC(=O)OC(C)(C)C)c2c(Cl)cc(Cl)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23Cl2NO6S/c1-5-32-23(29)22-17(11-12-20(28)33-24(2,3)4)21-18(26)13-15(25)14-19(21)27(22)34(30,31)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3
InChIKeyMPAPNFNQDFZYCR-UHFFFAOYSA-N
MW524.42 g/mol
LogP5.72
Rot. Bonds6

About ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate

ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate (PubChem CID 54083886) has the molecular formula C24H23Cl2NO6S and a molecular weight of 524.42 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
PubChem CID54083886
Molecular FormulaC24H23Cl2NO6S
Molecular Weight524.42 g/mol
Exact Mass523.06
IUPAC Nameethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(C=CC(=O)OC(C)(C)C)c2c(Cl)cc(Cl)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23Cl2NO6S/c1-5-32-23(29)22-17(11-12-20(28)33-24(2,3)4)21-18(26)13-15(25)14-19(21)27(22)34(30,31)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3
InChIKeyMPAPNFNQDFZYCR-UHFFFAOYSA-N
XLogP5.72
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
CID 11330941
ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
CID 142627137
ethyl 4,6-dichloro-3-[(Z)-2-(furan-2-yl)prop-1-enyl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
CID 59936941
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
benzenesulfonic acid;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 56656343
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
CID 10050742
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate
CID 76797919
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate (CID 54083886) is ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate is CCOC(=O)c1c(C=CC(=O)OC(C)(C)C)c2c(Cl)cc(Cl)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate?
The InChIKey is MPAPNFNQDFZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO6S/c1-5-32-23(29)22-17(11-12-20(28)33-24(2,3)4)21-18(26)13-15(25)14-19(21)27(22)34(30,31)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate has a molecular weight of 524.42 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate is sourced from PubChem (CID 54083886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).