(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole

C31H38BrN — CID 122536647

IUPAC(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
SMILESC=C(/C=C/C(Br)=C/C=C1\N(CCCC)c2ccccc2C1(C)C)C(C)(C)c1ccccc1C
InChIInChI=1S/C31H38BrN/c1-8-9-22-33-28-17-13-12-16-27(28)31(6,7)29(33)21-20-25(32)19-18-24(3)30(4,5)26-15-11-10-14-23(26)2/h10-21H,3,8-9,22H2,1-2,4-7H3/b19-18+,25-20-,29-21-
InChIKeyJAADXXSLVMTTFX-CKRVXPRTSA-N
MW504.56 g/mol
LogP9.15
Rot. Bonds8

About (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole

(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole (PubChem CID 122536647) has the molecular formula C31H38BrN and a molecular weight of 504.56 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole.

Molecular Properties

Compound Name(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
PubChem CID122536647
Molecular FormulaC31H38BrN
Molecular Weight504.56 g/mol
Exact Mass503.22
IUPAC Name(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole
SMILESC=C(/C=C/C(Br)=C/C=C1\N(CCCC)c2ccccc2C1(C)C)C(C)(C)c1ccccc1C
InChIInChI=1S/C31H38BrN/c1-8-9-22-33-28-17-13-12-16-27(28)31(6,7)29(33)21-20-25(32)19-18-24(3)30(4,5)26-15-11-10-14-23(26)2/h10-21H,3,8-9,22H2,1-2,4-7H3/b19-18+,25-20-,29-21-
InChIKeyJAADXXSLVMTTFX-CKRVXPRTSA-N
XLogP9.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole with MolForge

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Related Compounds

(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716
(2E)-1,3,3-trimethyl-2-[(2Z,4E)-7-methyl-6-methylidene-7-(2-methylphenyl)-3-pyridin-4-ylocta-2,4-dienylidene]indole
CID 122536687
3-[4-[(1E,2Z,4E)-1-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)octa-2,4-dien-3-yl]phenyl]propanoic acid
CID 122536790
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
(2E)-5-bromo-2-[(2E,4E,6E)-9-(5-bromo-2-methylphenyl)-9-methyl-8-methylidenedeca-2,4,6-trienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122536750
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
(2Z,4E,9E,11E,13E)-13-(1-hexyl-3,3-dimethylindol-2-ylidene)-7,7-dimethyl-6-methylidene-8-methyliminotrideca-2,4,9,11-tetraene-4-thiol
CID 170289944
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 122536701
[2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium
CID 163490953
3-[2-[(E,3E)-3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propan-1-ol
CID 142174987

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole?
The IUPAC name of (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole (CID 122536647) is (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole.
What is the SMILES notation for (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole?
The canonical SMILES for (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole is C=C(/C=C/C(Br)=C/C=C1\N(CCCC)c2ccccc2C1(C)C)C(C)(C)c1ccccc1C.
What is the InChIKey of (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole?
The InChIKey is JAADXXSLVMTTFX-CKRVXPRTSA-N. The full InChI is InChI=1S/C31H38BrN/c1-8-9-22-33-28-17-13-12-16-27(28)31(6,7)29(33)21-20-25(32)19-18-24(3)30(4,5)26-15-11-10-14-23(26)2/h10-21H,3,8-9,22H2,1-2,4-7H3/b19-18+,25-20-,29-21-.
What are the key properties of (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole?
(2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole has a molecular weight of 504.56 g/mol, XLogP of 9.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z,4E)-3-bromo-7-methyl-6-methylidene-7-(2-methylphenyl)octa-2,4-dienylidene]-1-butyl-3,3-dimethylindole is sourced from PubChem (CID 122536647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).