4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane

C51H74N2OS2 — CID 142398150

IUPAC4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane
SMILESC/C(=C/C=C1\CCCC(/C=C/C2N(CCCCS)c3ccccc3C2(C)C)=C1Oc1ccc(CN)cc1)C(C)(C)c1ccccc1C.CC.CCCCCSC
InChIInChI=1S/C43H54N2OS.C6H14S.C2H6/c1-31-14-7-8-17-37(31)42(3,4)32(2)20-23-34-15-13-16-35(41(34)46-36-25-21-33(30-44)22-26-36)24-27-40-43(5,6)38-18-9-10-19-39(38)45(40)28-11-12-29-47;1-3-4-5-6-7-2;1-2/h7-10,14,17-27,40,47H,11-13,15-16,28-30,44H2,1-6H3;3-6H2,1-2H3;1-2H3/b27-24+,32-20-,34-23+;;
InChIKeyOPNAONHPJRYUIN-RCBVQODYSA-N
MW795.30 g/mol
LogP14.12
Rot. Bonds16

About 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane

4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane (PubChem CID 142398150) has the molecular formula C51H74N2OS2 and a molecular weight of 795.30 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane.

Molecular Properties

Compound Name4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane
PubChem CID142398150
Molecular FormulaC51H74N2OS2
Molecular Weight795.30 g/mol
Exact Mass794.52
IUPAC Name4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane
SMILESC/C(=C/C=C1\CCCC(/C=C/C2N(CCCCS)c3ccccc3C2(C)C)=C1Oc1ccc(CN)cc1)C(C)(C)c1ccccc1C.CC.CCCCCSC
InChIInChI=1S/C43H54N2OS.C6H14S.C2H6/c1-31-14-7-8-17-37(31)42(3,4)32(2)20-23-34-15-13-16-35(41(34)46-36-25-21-33(30-44)22-26-36)24-27-40-43(5,6)38-18-9-10-19-39(38)45(40)28-11-12-29-47;1-3-4-5-6-7-2;1-2/h7-10,14,17-27,40,47H,11-13,15-16,28-30,44H2,1-6H3;3-6H2,1-2H3;1-2H3/b27-24+,32-20-,34-23+;;
InChIKeyOPNAONHPJRYUIN-RCBVQODYSA-N
XLogP14.12
TPSA38.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.30
LogP ≤ 514.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane with MolForge

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Related Compounds

2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate
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3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 144839167
4-[2-[(E)-2-[(3Z)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 129186406
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
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
3-[(Z)-1-amino-2-[amino-[(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]amino]ethenyl]benzoic acid
CID 153396535
N-[2-(1-dodecyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-N-phenylacetamide
CID 67830438
2-[4-[2-[2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,3-difluorophenyl]prop-2-en-1-amine
CID 123225145
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide
CID 51035240
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane?
The IUPAC name of 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane (CID 142398150) is 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane.
What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane?
The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane is C/C(=C/C=C1\CCCC(/C=C/C2N(CCCCS)c3ccccc3C2(C)C)=C1Oc1ccc(CN)cc1)C(C)(C)c1ccccc1C.CC.CCCCCSC.
What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane?
The InChIKey is OPNAONHPJRYUIN-RCBVQODYSA-N. The full InChI is InChI=1S/C43H54N2OS.C6H14S.C2H6/c1-31-14-7-8-17-37(31)42(3,4)32(2)20-23-34-15-13-16-35(41(34)46-36-25-21-33(30-44)22-26-36)24-27-40-43(5,6)38-18-9-10-19-39(38)45(40)28-11-12-29-47;1-3-4-5-6-7-2;1-2/h7-10,14,17-27,40,47H,11-13,15-16,28-30,44H2,1-6H3;3-6H2,1-2H3;1-2H3/b27-24+,32-20-,34-23+;;.
What are the key properties of 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane?
4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane has a molecular weight of 795.30 g/mol, XLogP of 14.12, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[(3E)-2-[4-(aminomethyl)phenoxy]-3-[(Z)-3,4-dimethyl-4-(2-methylphenyl)pent-2-enylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-thiol;ethane;1-methylsulfanylpentane is sourced from PubChem (CID 142398150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).