2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium

C22H30N3O3+ — CID 58058178

IUPAC2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESC[N+]1=C(/C=C2/N(CCC3CCCC3)c3ccc([N+](=O)[O-])cc3C2(C)C)OCC1
InChIInChI=1S/C22H30N3O3/c1-22(2)18-14-17(25(26)27)8-9-19(18)24(11-10-16-6-4-5-7-16)20(22)15-21-23(3)12-13-28-21/h8-9,14-16H,4-7,10-13H2,1-3H3/q+1
InChIKeyHCMSUHLSFDPFQA-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.23
Rot. Bonds5

About 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium

2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 58058178) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID58058178
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
SMILESC[N+]1=C(/C=C2/N(CCC3CCCC3)c3ccc([N+](=O)[O-])cc3C2(C)C)OCC1
InChIInChI=1S/C22H30N3O3/c1-22(2)18-14-17(25(26)27)8-9-19(18)24(11-10-16-6-4-5-7-16)20(22)15-21-23(3)12-13-28-21/h8-9,14-16H,4-7,10-13H2,1-3H3/q+1
InChIKeyHCMSUHLSFDPFQA-UHFFFAOYSA-N
XLogP4.23
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E,3E)-3-(3,3-dimethyl-5-nitro-1-propylindol-2-ylidene)prop-1-enyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160842
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
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912
2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole
CID 173495851
1'-(3,3-dimethyl-2-oxobutyl)-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 3320007
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404
2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
CID 162275101
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
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
1-(4-tert-butylcyclohex-3-en-1-yl)-3,3-dimethyl-5-nitro-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 123957161
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1-methyl-5-nitrospiro[indole-3,4'-oxane]-2-one
CID 122459681

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium (CID 58058178) is 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium is C[N+]1=C(/C=C2/N(CCC3CCCC3)c3ccc([N+](=O)[O-])cc3C2(C)C)OCC1.
What is the InChIKey of 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is HCMSUHLSFDPFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O3/c1-22(2)18-14-17(25(26)27)8-9-19(18)24(11-10-16-6-4-5-7-16)20(22)15-21-23(3)12-13-28-21/h8-9,14-16H,4-7,10-13H2,1-3H3/q+1.
What are the key properties of 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?
2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 384.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2-cyclopentylethyl)-3,3-dimethyl-5-nitroindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 58058178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).