(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole

C31H42N2 — CID 58898863

IUPAC(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILESCCCCN1/C(=C/C=C/C2N(CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C31H42N2/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2/h11-21,28H,7-10,22-23H2,1-6H3/b20-15+,29-21+
InChIKeyQZIJPQDEBCDNEX-LWHKYAQLSA-N
MW442.69 g/mol
LogP7.99
Rot. Bonds8

About (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole

(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole (PubChem CID 58898863) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
PubChem CID58898863
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILESCCCCN1/C(=C/C=C/C2N(CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C31H42N2/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2/h11-21,28H,7-10,22-23H2,1-6H3/b20-15+,29-21+
InChIKeyQZIJPQDEBCDNEX-LWHKYAQLSA-N
XLogP7.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole
CID 74975404
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
ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate
CID 134310015
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
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid
CID 175036545
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
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
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998

Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole?
The IUPAC name of (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole (CID 58898863) is (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole.
What is the SMILES notation for (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole?
The canonical SMILES for (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole is CCCCN1/C(=C/C=C/C2N(CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole?
The InChIKey is QZIJPQDEBCDNEX-LWHKYAQLSA-N. The full InChI is InChI=1S/C31H42N2/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2/h11-21,28H,7-10,22-23H2,1-6H3/b20-15+,29-21+.
What are the key properties of (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole?
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole has a molecular weight of 442.69 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole is sourced from PubChem (CID 58898863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).