(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

C39H48ClNO4 — CID 59871079

IUPAC(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
SMILESCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4c(OC)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(OC)c21
InChIInChI=1S/C39H48ClNO4/c1-11-28-29(38(3,4)30-20-26(42-7)22-32(44-9)35(28)30)18-16-24-14-13-15-25(36(24)40)17-19-34-39(5,6)31-21-27(43-8)23-33(45-10)37(31)41(34)12-2/h16-23H,11-15H2,1-10H3/b18-16+,25-17+,34-19-
InChIKeyFDLFMKVWEVIFRC-IKORUSQNSA-N
MW630.27 g/mol
LogP10.04
Rot. Bonds9

About (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

(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 (PubChem CID 59871079) has the molecular formula C39H48ClNO4 and a molecular weight of 630.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59871079
Molecular FormulaC39H48ClNO4
Molecular Weight630.27 g/mol
Exact Mass629.33
IUPAC Name(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
SMILESCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4c(OC)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(OC)c21
InChIInChI=1S/C39H48ClNO4/c1-11-28-29(38(3,4)30-20-26(42-7)22-32(44-9)35(28)30)18-16-24-14-13-15-25(36(24)40)17-19-34-39(5,6)31-21-27(43-8)23-33(45-10)37(31)41(34)12-2/h16-23H,11-15H2,1-10H3/b18-16+,25-17+,34-19-
InChIKeyFDLFMKVWEVIFRC-IKORUSQNSA-N
XLogP10.04
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.27
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole
CID 59871083
(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
2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole
CID 76609826
[(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
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-ethyl-1-(2-methoxyethyl)-3,3,7-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 88904749
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
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-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole
CID 76600779
2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-5-(methoxymethyl)-3,3,7-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 163602141
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 20802409
(2'Z)-2'-[(2E)-2-[2-chloro-3-[(E)-2-(6'-methoxy-3',4'-dimethylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5'-methoxy-1',7'-dimethylspiro[cyclohexane-1,3'-indole]
CID 59871107
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindole;tribromomethylsulfonylbenzene;trifluoroborane;fluoride
CID 157085835

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4c(OC)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(OC)c21.
What is the InChIKey of (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?
The InChIKey is FDLFMKVWEVIFRC-IKORUSQNSA-N. The full InChI is InChI=1S/C39H48ClNO4/c1-11-28-29(38(3,4)30-20-26(42-7)22-32(44-9)35(28)30)18-16-24-14-13-15-25(36(24)40)17-19-34-39(5,6)31-21-27(43-8)23-33(45-10)37(31)41(34)12-2/h16-23H,11-15H2,1-10H3/b18-16+,25-17+,34-19-.
What are the key properties of (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?
(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 has a molecular weight of 630.27 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59871079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).