ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate

C38H46N3O3+ — CID 134266852

IUPACethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(N)=O)CC(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccccc3C2(C)C)C1
InChIInChI=1S/C38H45N3O3/c1-8-40-30-17-13-11-15-28(30)36(4,5)32(40)21-19-26-23-27(25-38(24-26,34(39)42)35(43)44-10-3)20-22-33-37(6,7)29-16-12-14-18-31(29)41(33)9-2/h11-23H,8-10,24-25H2,1-7H3,(H-,39,42)/p+1
InChIKeyIJOBZTDNCMOSSW-UHFFFAOYSA-O
MW592.80 g/mol
LogP7.02
Rot. Bonds8

About ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate

ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate (PubChem CID 134266852) has the molecular formula C38H46N3O3+ and a molecular weight of 592.80 g/mol. Its IUPAC name is ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate
PubChem CID134266852
Molecular FormulaC38H46N3O3+
Molecular Weight592.80 g/mol
Exact Mass592.35
IUPAC Nameethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(N)=O)CC(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccccc3C2(C)C)C1
InChIInChI=1S/C38H45N3O3/c1-8-40-30-17-13-11-15-28(30)36(4,5)32(40)21-19-26-23-27(25-38(24-26,34(39)42)35(43)44-10-3)20-22-33-37(6,7)29-16-12-14-18-31(29)41(33)9-2/h11-23H,8-10,24-25H2,1-7H3,(H-,39,42)/p+1
InChIKeyIJOBZTDNCMOSSW-UHFFFAOYSA-O
XLogP7.02
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426
2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163732074
(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 137043185
2-[2-[2-[3-[2-[3,3-dimethyl-1-[2-oxo-2-(N-phenylanilino)ethyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N,N-diphenylacetamide
CID 54502926
6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
CID 86288068
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 154034153
2-[(E)-2-[(3E)-5,5-bis(ethoxycarbonyl)-3-[(2E)-2-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-2,3,3-trimethylindole-5-sulfonic acid
CID 90434636
(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)
CID 159119342
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 59821694

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate (CID 134266852) is ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C(N)=O)CC(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccccc3C2(C)C)C1.
What is the InChIKey of ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate?
The InChIKey is IJOBZTDNCMOSSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H45N3O3/c1-8-40-30-17-13-11-15-28(30)36(4,5)32(40)21-19-26-23-27(25-38(24-26,34(39)42)35(43)44-10-3)20-22-33-37(6,7)29-16-12-14-18-31(29)41(33)9-2/h11-23H,8-10,24-25H2,1-7H3,(H-,39,42)/p+1.
What are the key properties of ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate?
ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate has a molecular weight of 592.80 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-1-carbamoyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134266852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).