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

C51H68ClNO8 — CID 59871101

IUPAC4-[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
SMILESCCOc1cc2c(cc1OCC)C(CC)(CC)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(CCCC(=O)O)c4cc(OCC)c(OCC)cc4C3(CC)CC)CCC1)=C2CCCC(=O)O
InChIInChI=1S/C51H68ClNO8/c1-9-50(10-2)38(36(22-18-23-47(54)55)37-30-42(58-13-5)43(59-14-6)31-39(37)50)27-25-34-20-17-21-35(49(34)52)26-28-46-51(11-3,12-4)40-32-44(60-15-7)45(61-16-8)33-41(40)53(46)29-19-24-48(56)57/h25-28,30-33H,9-24,29H2,1-8H3,(H,54,55)(H,56,57)/b27-25+,35-26+,46-28-
InChIKeyPGWLHXZRZNOXPK-ONPYSTMMSA-N
MW858.56 g/mol
LogP12.85
Rot. Bonds23

About 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

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 (PubChem CID 59871101) has the molecular formula C51H68ClNO8 and a molecular weight of 858.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59871101
Molecular FormulaC51H68ClNO8
Molecular Weight858.56 g/mol
Exact Mass857.46
IUPAC Name4-[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
SMILESCCOc1cc2c(cc1OCC)C(CC)(CC)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(CCCC(=O)O)c4cc(OCC)c(OCC)cc4C3(CC)CC)CCC1)=C2CCCC(=O)O
InChIInChI=1S/C51H68ClNO8/c1-9-50(10-2)38(36(22-18-23-47(54)55)37-30-42(58-13-5)43(59-14-6)31-39(37)50)27-25-34-20-17-21-35(49(34)52)26-28-46-51(11-3,12-4)40-32-44(60-15-7)45(61-16-8)33-41(40)53(46)29-19-24-48(56)57/h25-28,30-33H,9-24,29H2,1-8H3,(H,54,55)(H,56,57)/b27-25+,35-26+,46-28-
InChIKeyPGWLHXZRZNOXPK-ONPYSTMMSA-N
XLogP12.85
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.56
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 22948289
(2E)-3-butyl-2-[2-[3-[(E)-2-(3-butyl-1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 91166289
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
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
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
[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
4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine
CID 59871093
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole
CID 21339571
(2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole
CID 91540367
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc2c(cc1OCC)C(CC)(CC)C(/C=C/C1=C(Cl)/C(=C/C=C3\N(CCCC(=O)O)c4cc(OCC)c(OCC)cc4C3(CC)CC)CCC1)=C2CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is PGWLHXZRZNOXPK-ONPYSTMMSA-N. The full InChI is InChI=1S/C51H68ClNO8/c1-9-50(10-2)38(36(22-18-23-47(54)55)37-30-42(58-13-5)43(59-14-6)31-39(37)50)27-25-34-20-17-21-35(49(34)52)26-28-46-51(11-3,12-4)40-32-44(60-15-7)45(61-16-8)33-41(40)53(46)29-19-24-48(56)57/h25-28,30-33H,9-24,29H2,1-8H3,(H,54,55)(H,56,57)/b27-25+,35-26+,46-28-.
What are the key properties of 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?
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 has a molecular weight of 858.56 g/mol, XLogP of 12.85, 23 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-diethoxy-3,3-diethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-5,6-diethoxy-3,3-diethylinden-1-yl]butanoic acid is sourced from PubChem (CID 59871101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).