1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole

C14H14N4O2 — CID 114531926

IUPAC1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
SMILESCn1ccnc1CCn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C14H14N4O2/c1-16-10-7-15-14(16)6-9-17-8-5-11-12(17)3-2-4-13(11)18(19)20/h2-5,7-8,10H,6,9H2,1H3
InChIKeyVZRSLWHJZGUFID-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.53
Rot. Bonds4

About 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole

1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole (PubChem CID 114531926) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
PubChem CID114531926
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
SMILESCn1ccnc1CCn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C14H14N4O2/c1-16-10-7-15-14(16)6-9-17-8-5-11-12(17)3-2-4-13(11)18(19)20/h2-5,7-8,10H,6,9H2,1H3
InChIKeyVZRSLWHJZGUFID-UHFFFAOYSA-N
XLogP2.53
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-methylimidazol-2-yl)ethyl]indole-4-carbaldehyde
CID 114528876
4-chloro-1-[2-(1-methylimidazol-2-yl)ethyl]indole
CID 114531927
1-(4-methylpentyl)-4-nitroindole
CID 116623453
4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
ethane;1-methyl-4-nitroindole
CID 143310904
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 116623428
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
CID 62084074
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
4-fluoro-1-[2-(2-nitrophenyl)ethyl]indole
CID 82783089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole (CID 114531926) is 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole is Cn1ccnc1CCn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole?
The InChIKey is VZRSLWHJZGUFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-16-10-7-15-14(16)6-9-17-8-5-11-12(17)3-2-4-13(11)18(19)20/h2-5,7-8,10H,6,9H2,1H3.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole?
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole has a molecular weight of 270.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole is sourced from PubChem (CID 114531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).