3-bromo-2-methylindole-1-carbonitrile;ethyl formate

C13H13BrN2O2 — CID 174599131

IUPAC3-bromo-2-methylindole-1-carbonitrile;ethyl formate
SMILESCCOC=O.Cc1c(Br)c2ccccc2n1C#N
InChIInChI=1S/C10H7BrN2.C3H6O2/c1-7-10(11)8-4-2-3-5-9(8)13(7)6-12;1-2-5-3-4/h2-5H,1H3;3H,2H2,1H3
InChIKeyGMSNUALJRXUAIV-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.22
Rot. Bonds2

About 3-bromo-2-methylindole-1-carbonitrile;ethyl formate

3-bromo-2-methylindole-1-carbonitrile;ethyl formate (PubChem CID 174599131) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-bromo-2-methylindole-1-carbonitrile;ethyl formate.

Molecular Properties

Compound Name3-bromo-2-methylindole-1-carbonitrile;ethyl formate
PubChem CID174599131
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-bromo-2-methylindole-1-carbonitrile;ethyl formate
SMILESCCOC=O.Cc1c(Br)c2ccccc2n1C#N
InChIInChI=1S/C10H7BrN2.C3H6O2/c1-7-10(11)8-4-2-3-5-9(8)13(7)6-12;1-2-5-3-4/h2-5H,1H3;3H,2H2,1H3
InChIKeyGMSNUALJRXUAIV-UHFFFAOYSA-N
XLogP3.22
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
CID 143275089
2,3-dimethylindole-1-carbonitrile
CID 2752627
3-(3-bromo-2-methylindol-1-yl)propanal
CID 63038889
1-chloroindole;ethyl formate
CID 158360711
bromomethylbenzene;ethyl formate
CID 160682480
ethyl formate;3-methyl-1H-indole
CID 174567776
ethyl formate;phenoxybenzene
CID 174262860
ethylbenzene;ethyl formate
CID 123765960
4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid
CID 77102177
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
CID 174645467
2-(3-bromo-2-methylindol-1-yl)propanoic acid
CID 62828881
benzoic acid;ethyl formate
CID 158867459

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylindole-1-carbonitrile;ethyl formate?
The IUPAC name of 3-bromo-2-methylindole-1-carbonitrile;ethyl formate (CID 174599131) is 3-bromo-2-methylindole-1-carbonitrile;ethyl formate.
What is the SMILES notation for 3-bromo-2-methylindole-1-carbonitrile;ethyl formate?
The canonical SMILES for 3-bromo-2-methylindole-1-carbonitrile;ethyl formate is CCOC=O.Cc1c(Br)c2ccccc2n1C#N.
What is the InChIKey of 3-bromo-2-methylindole-1-carbonitrile;ethyl formate?
The InChIKey is GMSNUALJRXUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2.C3H6O2/c1-7-10(11)8-4-2-3-5-9(8)13(7)6-12;1-2-5-3-4/h2-5H,1H3;3H,2H2,1H3.
What are the key properties of 3-bromo-2-methylindole-1-carbonitrile;ethyl formate?
3-bromo-2-methylindole-1-carbonitrile;ethyl formate has a molecular weight of 309.16 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylindole-1-carbonitrile;ethyl formate is sourced from PubChem (CID 174599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).