ethyl formate;3-methyl-1H-indole

C12H15NO2 — CID 174567776

IUPACethyl formate;3-methyl-1H-indole
SMILESCCOC=O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C3H6O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-2-5-3-4/h2-6,10H,1H3;3H,2H2,1H3
InChIKeyYHTQSOZXIVSZRH-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.66
Rot. Bonds2

About ethyl formate;3-methyl-1H-indole

ethyl formate;3-methyl-1H-indole (PubChem CID 174567776) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl formate;3-methyl-1H-indole.

Molecular Properties

Compound Nameethyl formate;3-methyl-1H-indole
PubChem CID174567776
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl formate;3-methyl-1H-indole
SMILESCCOC=O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C3H6O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-2-5-3-4/h2-6,10H,1H3;3H,2H2,1H3
InChIKeyYHTQSOZXIVSZRH-UHFFFAOYSA-N
XLogP2.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl formate;4-methyl-1H-indole
CID 159042142
ethyl acetate;3-methyl-1H-indole
CID 68993310
3-methyl-1H-indole;N-methylmethanamine
CID 68994741
methyl acetate;3-methyl-1H-indole
CID 90804638
ethyl formate;4-methoxy-1H-indole
CID 175194292
5-chloro-4-methyl-1H-indole;ethyl formate
CID 174389569
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole
CID 144896677
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
ethyl formate;phenoxybenzene
CID 174262860
ethylbenzene;ethyl formate
CID 123765960
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670

Frequently Asked Questions

What is the IUPAC name of ethyl formate;3-methyl-1H-indole?
The IUPAC name of ethyl formate;3-methyl-1H-indole (CID 174567776) is ethyl formate;3-methyl-1H-indole.
What is the SMILES notation for ethyl formate;3-methyl-1H-indole?
The canonical SMILES for ethyl formate;3-methyl-1H-indole is CCOC=O.Cc1c[nH]c2ccccc12.
What is the InChIKey of ethyl formate;3-methyl-1H-indole?
The InChIKey is YHTQSOZXIVSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C3H6O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-2-5-3-4/h2-6,10H,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;3-methyl-1H-indole?
ethyl formate;3-methyl-1H-indole has a molecular weight of 205.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;3-methyl-1H-indole is sourced from PubChem (CID 174567776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).