2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole

C42H52N2S — CID 89461203

IUPAC2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole
SMILESCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2N(C)c3ccccc3C2(C)C)=C1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C42H52N2S/c1-40(2,3)31-23-25-32(26-24-31)45-39-29(21-27-37-41(4,5)33-17-10-12-19-35(33)43(37)8)15-14-16-30(39)22-28-38-42(6,7)34-18-11-13-20-36(34)44(38)9/h10,12-13,17,19-28,37H,11,14-16,18H2,1-9H3/b27-21+,30-22+,38-28+
InChIKeyGZGWUWUSIJUMSV-INCCNGJHSA-N
MW616.96 g/mol
LogP11.25
Rot. Bonds5

About 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole

2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole (PubChem CID 89461203) has the molecular formula C42H52N2S and a molecular weight of 616.96 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole
PubChem CID89461203
Molecular FormulaC42H52N2S
Molecular Weight616.96 g/mol
Exact Mass616.39
IUPAC Name2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole
SMILESCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2N(C)c3ccccc3C2(C)C)=C1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C42H52N2S/c1-40(2,3)31-23-25-32(26-24-31)45-39-29(21-27-37-41(4,5)33-17-10-12-19-35(33)43(37)8)15-14-16-30(39)22-28-38-42(6,7)34-18-11-13-20-36(34)44(38)9/h10,12-13,17,19-28,37H,11,14-16,18H2,1-9H3/b27-21+,30-22+,38-28+
InChIKeyGZGWUWUSIJUMSV-INCCNGJHSA-N
XLogP11.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 87080259
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
CID 158865140
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-thiopyran-1-yl-3-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
CID 143564566
N-[6-[[(2E,4Z)-1-cyclohexa-1,3-dien-1-yl-2-ethynyl-1-phenylhexa-2,4-dienyl]amino]hexyl]-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)-2H-indol-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfanyloxybutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylbenzamide
CID 88984122
2-[2-[2-chloro-3-[2-(1,3,3,5-tetramethyl-2H-indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3,5-tetramethylindole
CID 163149464
(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
CID 58709316
3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-2H-indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 158490908
tert-butyl N-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamate
CID 153305310
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056
2-methoxy-1,3,3-trimethyl-2-[(E)-2-[(3E)-2-phenylsulfanyl-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]indole
CID 59832477
3-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,4,4-trimethyl-3H-quinolin-1-ium
CID 59914891
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole?
The IUPAC name of 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole (CID 89461203) is 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole?
The canonical SMILES for 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole is CN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1/CCCC(/C=C/C2N(C)c3ccccc3C2(C)C)=C1Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole?
The InChIKey is GZGWUWUSIJUMSV-INCCNGJHSA-N. The full InChI is InChI=1S/C42H52N2S/c1-40(2,3)31-23-25-32(26-24-31)45-39-29(21-27-37-41(4,5)33-17-10-12-19-35(33)43(37)8)15-14-16-30(39)22-28-38-42(6,7)34-18-11-13-20-36(34)44(38)9/h10,12-13,17,19-28,37H,11,14-16,18H2,1-9H3/b27-21+,30-22+,38-28+.
What are the key properties of 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole?
2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole has a molecular weight of 616.96 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-(4-tert-butylphenyl)sulfanyl-3-[(2E)-2-(1,3,3-trimethyl-4,5-dihydroindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-2H-indole is sourced from PubChem (CID 89461203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).