1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium

C30H30NO2+ — CID 71569880

IUPAC1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
SMILESC#CCOc1ccc2c(c1)OC1=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CCCC1=C2
InChIInChI=1S/C30H30NO2/c1-5-18-32-24-16-14-22-19-23-11-9-10-21(29(23)33-27(22)20-24)15-17-28-30(3,4)25-12-7-8-13-26(25)31(28)6-2/h1,7-8,12-17,19-20H,6,9-11,18H2,2-4H3/q+1/b17-15+
InChIKeyJYUSKVKINISSPM-BMRADRMJSA-N
MW436.58 g/mol
LogP6.56
Rot. Bonds5

About 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium

1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium (PubChem CID 71569880) has the molecular formula C30H30NO2+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium.

Molecular Properties

Compound Name1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
PubChem CID71569880
Molecular FormulaC30H30NO2+
Molecular Weight436.58 g/mol
Exact Mass436.23
IUPAC Name1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
SMILESC#CCOc1ccc2c(c1)OC1=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CCCC1=C2
InChIInChI=1S/C30H30NO2/c1-5-18-32-24-16-14-22-19-23-11-9-10-21(29(23)33-27(22)20-24)15-17-28-30(3,4)25-12-7-8-13-26(25)31(28)6-2/h1,7-8,12-17,19-20H,6,9-11,18H2,2-4H3/q+1/b17-15+
InChIKeyJYUSKVKINISSPM-BMRADRMJSA-N
XLogP6.56
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
CID 138751208
5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
CID 138108643
[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate
CID 171318919
1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
CID 102191644
[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
CID 177324263
1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 174060146
[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426
2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate
CID 175987458
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 59821694
(2E)-2-[(2E)-2-[2-[4-(4-butoxyphenyl)iodanuidylphenoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 59821727
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole
CID 173494236
2-methylidene-7-prop-2-ynoxychromene
CID 174339734

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium?
The IUPAC name of 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium (CID 71569880) is 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium.
What is the SMILES notation for 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium?
The canonical SMILES for 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium is C#CCOc1ccc2c(c1)OC1=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CCCC1=C2.
What is the InChIKey of 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium?
The InChIKey is JYUSKVKINISSPM-BMRADRMJSA-N. The full InChI is InChI=1S/C30H30NO2/c1-5-18-32-24-16-14-22-19-23-11-9-10-21(29(23)33-27(22)20-24)15-17-28-30(3,4)25-12-7-8-13-26(25)31(28)6-2/h1,7-8,12-17,19-20H,6,9-11,18H2,2-4H3/q+1/b17-15+.
What are the key properties of 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium?
1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium has a molecular weight of 436.58 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium is sourced from PubChem (CID 71569880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).