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

C30H32NO2+ — CID 102191644

IUPAC1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
SMILESC#CCOc1ccc2c(c1)OC1=C(CCCC1/C=C/C1=[N+](CC)c3ccccc3C1(C)C)C2
InChIInChI=1S/C30H32NO2/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/h1,7-8,12-17,20-21H,6,9-11,18-19H2,2-4H3/q+1/b17-15+
InChIKeyRBJWRUALXMBYFK-BMRADRMJSA-N
MW438.59 g/mol
LogP6.34
Rot. Bonds5

About 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

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 (PubChem CID 102191644) has the molecular formula C30H32NO2+ and a molecular weight of 438.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
PubChem CID102191644
Molecular FormulaC30H32NO2+
Molecular Weight438.59 g/mol
Exact Mass438.24
IUPAC Name1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
SMILESC#CCOc1ccc2c(c1)OC1=C(CCCC1/C=C/C1=[N+](CC)c3ccccc3C1(C)C)C2
InChIInChI=1S/C30H32NO2/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/h1,7-8,12-17,20-21H,6,9-11,18-19H2,2-4H3/q+1/b17-15+
InChIKeyRBJWRUALXMBYFK-BMRADRMJSA-N
XLogP6.34
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.34
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-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
CID 71569880
1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
CID 146012665
[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
CID 177324263
1-ethyl-2-[(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)methyl]-3,3-dimethylindol-1-ium
CID 72540334
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethyl-1H-inden-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 59062109
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-1-ium-2-ylidene)prop-1-enyl]-1-ethyl-3,3-dimethylindol-1-ium
CID 156719312
2-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
CID 156628526
N-propyl-6-prop-2-ynoxy-2,3-dihydro-1-benzofuran-3-amine
CID 63096581
[4-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxyphenyl]-diphenylsulfanium
CID 59821715
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
(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
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1ccc2c(c1)OC1=C(CCCC1/C=C/C1=[N+](CC)c3ccccc3C1(C)C)C2.
What is the InChIKey of 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?
The InChIKey is RBJWRUALXMBYFK-BMRADRMJSA-N. The full InChI is InChI=1S/C30H32NO2/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/h1,7-8,12-17,20-21H,6,9-11,18-19H2,2-4H3/q+1/b17-15+.
What are the key properties of 1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium?
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 has a molecular weight of 438.59 g/mol, XLogP of 6.34, 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-2,3,4,9-tetrahydro-1H-xanthen-4-yl)ethenyl]indol-1-ium is sourced from PubChem (CID 102191644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).