(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C29H37N2O+ — CID 177452623

IUPAC(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C29H37N2O/c1-8-9-19-31-25-18-17-21(32-7)20-23(25)29(4,5)27(31)16-12-15-26-28(2,3)22-13-10-11-14-24(22)30(26)6/h10-18,20H,8-9,19H2,1-7H3/q+1
InChIKeyKIXFOANNEHUMJW-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.74
Rot. Bonds6

About (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 177452623) has the molecular formula C29H37N2O+ and a molecular weight of 429.63 g/mol. Its IUPAC name is (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

Compound Name(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
PubChem CID177452623
Molecular FormulaC29H37N2O+
Molecular Weight429.63 g/mol
Exact Mass429.29
IUPAC Name(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
SMILESCCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(OC)ccc21
InChIInChI=1S/C29H37N2O/c1-8-9-19-31-25-18-17-21(32-7)20-23(25)29(4,5)27(31)16-12-15-26-28(2,3)22-13-10-11-14-24(22)30(26)6/h10-18,20H,8-9,19H2,1-7H3/q+1
InChIKeyKIXFOANNEHUMJW-UHFFFAOYSA-N
XLogP6.74
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
CID 11757565
3-[(2Z)-3,3-dimethyl-5-sulfo-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propyl-trimethylazanium
CID 118731716
[2-[3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindol-5-yl]methanol
CID 59104671
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;tris(4-methylphenyl)-phenylboranuide
CID 10350276
1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 158174998
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
(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole;(2-methylphenyl)-triphenylboranuide
CID 10259510

Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The IUPAC name of (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 177452623) is (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.
What is the SMILES notation for (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The canonical SMILES for (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is CCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(OC)ccc21.
What is the InChIKey of (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
The InChIKey is KIXFOANNEHUMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O/c1-8-9-19-31-25-18-17-21(32-7)20-23(25)29(4,5)27(31)16-12-15-26-28(2,3)22-13-10-11-14-24(22)30(26)6/h10-18,20H,8-9,19H2,1-7H3/q+1.
What are the key properties of (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?
(2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 429.63 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-5-methoxy-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 177452623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).