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

C41H50ClNO3 — CID 59871109

IUPAC1-[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
SMILESCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4cc(C)c(OCOC)cc4C3(C)C)CCC2)C(C)(C)c2cc(C(C)=O)c(C)cc21
InChIInChI=1S/C41H50ClNO3/c1-11-30-32-20-25(3)31(27(5)44)22-34(32)40(6,7)33(30)18-16-28-14-13-15-29(39(28)42)17-19-38-41(8,9)35-23-37(46-24-45-10)26(4)21-36(35)43(38)12-2/h16-23H,11-15,24H2,1-10H3/b18-16+,29-17+,38-19-
InChIKeyPYDRVNPSLJFVHC-KVHFDFQLSA-N
MW640.31 g/mol
LogP10.80
Rot. Bonds9

About 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

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 (PubChem CID 59871109) has the molecular formula C41H50ClNO3 and a molecular weight of 640.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59871109
Molecular FormulaC41H50ClNO3
Molecular Weight640.31 g/mol
Exact Mass639.35
IUPAC Name1-[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
SMILESCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4cc(C)c(OCOC)cc4C3(C)C)CCC2)C(C)(C)c2cc(C(C)=O)c(C)cc21
InChIInChI=1S/C41H50ClNO3/c1-11-30-32-20-25(3)31(27(5)44)22-34(32)40(6,7)33(30)18-16-28-14-13-15-29(39(28)42)17-19-38-41(8,9)35-23-37(46-24-45-10)26(4)21-36(35)43(38)12-2/h16-23H,11-15,24H2,1-10H3/b18-16+,29-17+,38-19-
InChIKeyPYDRVNPSLJFVHC-KVHFDFQLSA-N
XLogP10.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.31
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate
CID 74064157
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
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
(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
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
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
(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
3-[(2Z)-2-[(2E)-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-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate
CID 58647249
(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)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol
CID 58647233

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4cc(C)c(OCOC)cc4C3(C)C)CCC2)C(C)(C)c2cc(C(C)=O)c(C)cc21.
What is the InChIKey of 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?
The InChIKey is PYDRVNPSLJFVHC-KVHFDFQLSA-N. The full InChI is InChI=1S/C41H50ClNO3/c1-11-30-32-20-25(3)31(27(5)44)22-34(32)40(6,7)33(30)18-16-28-14-13-15-29(39(28)42)17-19-38-41(8,9)35-23-37(46-24-45-10)26(4)21-36(35)43(38)12-2/h16-23H,11-15,24H2,1-10H3/b18-16+,29-17+,38-19-.
What are the key properties of 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?
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 has a molecular weight of 640.31 g/mol, XLogP of 10.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59871109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).