4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid

C43H52ClNO8 — CID 59871099

IUPAC4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid
SMILESCOc1cc2c(cc1OC)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(CCCC(=O)O)c4cc(OC)c(OC)cc4C3(C)C)CCC1)=C2CCCC(=O)O
InChIInChI=1S/C43H52ClNO8/c1-42(2)30(28(14-10-15-39(46)47)29-22-34(50-5)35(51-6)23-31(29)42)19-17-26-12-9-13-27(41(26)44)18-20-38-43(3,4)32-24-36(52-7)37(53-8)25-33(32)45(38)21-11-16-40(48)49/h17-20,22-25H,9-16,21H2,1-8H3,(H,46,47)(H,48,49)/b19-17+,27-18+,38-20-
InChIKeyPNCYSDJLOBTOCJ-AVFPRZQCSA-N
MW746.34 g/mol
LogP9.73
Rot. Bonds15

About 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid

4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid (PubChem CID 59871099) has the molecular formula C43H52ClNO8 and a molecular weight of 746.34 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid
PubChem CID59871099
Molecular FormulaC43H52ClNO8
Molecular Weight746.34 g/mol
Exact Mass745.34
IUPAC Name4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid
SMILESCOc1cc2c(cc1OC)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(CCCC(=O)O)c4cc(OC)c(OC)cc4C3(C)C)CCC1)=C2CCCC(=O)O
InChIInChI=1S/C43H52ClNO8/c1-42(2)30(28(14-10-15-39(46)47)29-22-34(50-5)35(51-6)23-31(29)42)19-17-26-12-9-13-27(41(26)44)18-20-38-43(3,4)32-24-36(52-7)37(53-8)25-33(32)45(38)21-11-16-40(48)49/h17-20,22-25H,9-16,21H2,1-8H3,(H,46,47)(H,48,49)/b19-17+,27-18+,38-20-
InChIKeyPNCYSDJLOBTOCJ-AVFPRZQCSA-N
XLogP9.73
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.34
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid with MolForge

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Related Compounds

4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-diethoxy-3,3-diethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-diethoxy-3,3-diethylinden-1-yl]butanoic acid
CID 59871101
1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-3,3-dimethylindole
CID 76600758
1-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylinden-5-yl]ethanone
CID 59871109
[1-butyl-2-[2-[3-[2-(1-butyl-5,6-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-6-yl]methanol
CID 76609809
2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate
CID 20627267
2-[2-[(E)-2-[2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylinden-1-yl]ethanesulfonate
CID 91217041
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
4-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(3-formyloxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 58527229
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-4,6-dimethoxy-1,1-dimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5,7-dimethoxy-3,3-dimethylindole
CID 59871079
(2Z)-2-[2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,6-dimethoxy-1,3,3-trimethylindole;methanesulfonate
CID 91055875
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;ethane
CID 178164263

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid?
The IUPAC name of 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid (CID 59871099) is 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid is COc1cc2c(cc1OC)C(C)(C)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(CCCC(=O)O)c4cc(OC)c(OC)cc4C3(C)C)CCC1)=C2CCCC(=O)O.
What is the InChIKey of 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid?
The InChIKey is PNCYSDJLOBTOCJ-AVFPRZQCSA-N. The full InChI is InChI=1S/C43H52ClNO8/c1-42(2)30(28(14-10-15-39(46)47)29-22-34(50-5)35(51-6)23-31(29)42)19-17-26-12-9-13-27(41(26)44)18-20-38-43(3,4)32-24-36(52-7)37(53-8)25-33(32)45(38)21-11-16-40(48)49/h17-20,22-25H,9-16,21H2,1-8H3,(H,46,47)(H,48,49)/b19-17+,27-18+,38-20-.
What are the key properties of 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid?
4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid has a molecular weight of 746.34 g/mol, XLogP of 9.73, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[(3E)-3-[(2Z)-2-[1-(3-carboxypropyl)-5,6-dimethoxy-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-dimethoxy-3,3-dimethylinden-1-yl]butanoic acid is sourced from PubChem (CID 59871099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).