(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid

C31H23Cl2NO6S — CID 11330941

IUPAC(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
SMILESCCOC(=O)c1c(/C=C(/C(=O)O)c2cccc3ccccc23)c2c(Cl)cc(Cl)cc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H23Cl2NO6S/c1-3-40-31(37)29-25(17-24(30(35)36)23-10-6-8-19-7-4-5-9-22(19)23)28-26(33)15-20(32)16-27(28)34(29)41(38,39)21-13-11-18(2)12-14-21/h4-17H,3H2,1-2H3,(H,35,36)/b24-17+
InChIKeyAPVCBWPGBNWMSQ-JJIBRWJFSA-N
MW608.50 g/mol
LogP7.45
Rot. Bonds7

About (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid

(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid (PubChem CID 11330941) has the molecular formula C31H23Cl2NO6S and a molecular weight of 608.50 g/mol. Its IUPAC name is (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
PubChem CID11330941
Molecular FormulaC31H23Cl2NO6S
Molecular Weight608.50 g/mol
Exact Mass607.06
IUPAC Name(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
SMILESCCOC(=O)c1c(/C=C(/C(=O)O)c2cccc3ccccc23)c2c(Cl)cc(Cl)cc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H23Cl2NO6S/c1-3-40-31(37)29-25(17-24(30(35)36)23-10-6-8-19-7-4-5-9-22(19)23)28-26(33)15-20(32)16-27(28)34(29)41(38,39)21-13-11-18(2)12-14-21/h4-17H,3H2,1-2H3,(H,35,36)/b24-17+
InChIKeyAPVCBWPGBNWMSQ-JJIBRWJFSA-N
XLogP7.45
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.50
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6-dichloro-3-[(Z)-2-(furan-2-yl)prop-1-enyl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
CID 59936941
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
CID 54083886
ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
CID 142627137
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
3-[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-1-naphthalen-1-ylpropan-1-one
CID 73057636
lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride
CID 134834917
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid (CID 11330941) is (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid is CCOC(=O)c1c(/C=C(/C(=O)O)c2cccc3ccccc23)c2c(Cl)cc(Cl)cc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid?
The InChIKey is APVCBWPGBNWMSQ-JJIBRWJFSA-N. The full InChI is InChI=1S/C31H23Cl2NO6S/c1-3-40-31(37)29-25(17-24(30(35)36)23-10-6-8-19-7-4-5-9-22(19)23)28-26(33)15-20(32)16-27(28)34(29)41(38,39)21-13-11-18(2)12-14-21/h4-17H,3H2,1-2H3,(H,35,36)/b24-17+.
What are the key properties of (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid?
(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid has a molecular weight of 608.50 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid is sourced from PubChem (CID 11330941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).