2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium

C21H29N2O+ — CID 76689784

IUPAC2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCCCN1C(=CC=CC2=[N+](CC)CCO2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H29N2O/c1-5-14-23-18-11-8-7-10-17(18)21(3,4)19(23)12-9-13-20-22(6-2)15-16-24-20/h7-13H,5-6,14-16H2,1-4H3/q+1
InChIKeyYASGQEZZEVYDSP-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.10
Rot. Bonds5

About 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium

2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 76689784) has the molecular formula C21H29N2O+ and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID76689784
Molecular FormulaC21H29N2O+
Molecular Weight325.48 g/mol
Exact Mass325.23
IUPAC Name2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCCCN1C(=CC=CC2=[N+](CC)CCO2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H29N2O/c1-5-14-23-18-11-8-7-10-17(18)21(3,4)19(23)12-9-13-20-22(6-2)15-16-24-20/h7-13H,5-6,14-16H2,1-4H3/q+1
InChIKeyYASGQEZZEVYDSP-UHFFFAOYSA-N
XLogP4.10
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[(2E)-2-[(3-ethyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-3,3-dimethylindol-1-yl]propan-2-one
CID 58058139
3-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-4,5-dihydro-1,3-thiazol-3-ium
CID 76689794
2-[(E)-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
CID 58058159
2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689803
2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 76689810
2-[(E)-[5-chloro-1-(2-cyclopentylethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium
CID 58058244
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)
CID 162292008
2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160827
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
CID 59347588

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium (CID 76689784) is 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium is CCCN1C(=CC=CC2=[N+](CC)CCO2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is YASGQEZZEVYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O/c1-5-14-23-18-11-8-7-10-17(18)21(3,4)19(23)12-9-13-20-22(6-2)15-16-24-20/h7-13H,5-6,14-16H2,1-4H3/q+1.
What are the key properties of 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium?
2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 325.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 76689784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).