5-chloro-4-methyl-1H-indole;ethyl formate

C12H14ClNO2 — CID 174389569

IUPAC5-chloro-4-methyl-1H-indole;ethyl formate
SMILESCCOC=O.Cc1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C9H8ClN.C3H6O2/c1-6-7-4-5-11-9(7)3-2-8(6)10;1-2-5-3-4/h2-5,11H,1H3;3H,2H2,1H3
InChIKeyXWUDJIYCXPLIJB-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.31
Rot. Bonds2

About 5-chloro-4-methyl-1H-indole;ethyl formate

5-chloro-4-methyl-1H-indole;ethyl formate (PubChem CID 174389569) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 5-chloro-4-methyl-1H-indole;ethyl formate.

Molecular Properties

Compound Name5-chloro-4-methyl-1H-indole;ethyl formate
PubChem CID174389569
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name5-chloro-4-methyl-1H-indole;ethyl formate
SMILESCCOC=O.Cc1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C9H8ClN.C3H6O2/c1-6-7-4-5-11-9(7)3-2-8(6)10;1-2-5-3-4/h2-5,11H,1H3;3H,2H2,1H3
InChIKeyXWUDJIYCXPLIJB-UHFFFAOYSA-N
XLogP3.31
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.31
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

4,6-dichloro-1H-indole;ethyl formate
CID 158034405
ethyl formate;4-methyl-1H-indole
CID 159042142
5,6-dichloro-1H-indole;ethyl formate
CID 174500972
ethyl formate;4-methoxy-1H-indole
CID 175194292
ethyl formate;1H-indol-5-amine
CID 157059520
ethyl formate;3-methyl-1H-indole
CID 174567776
ethyl formate;2-fluoro-1H-pyrrole
CID 174734969
ethyl formate;6-nitro-1H-indole
CID 175264835
CID 145278706
CID 145278706
5-fluoro-4-methyl-1H-indole
CID 19848907
ethyl formate;1H-pyrrol-3-amine;hydrochloride
CID 174584335
3-bromo-2-(trifluoromethyl)-1H-pyrrole;ethyl formate
CID 175380933

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-1H-indole;ethyl formate?
The IUPAC name of 5-chloro-4-methyl-1H-indole;ethyl formate (CID 174389569) is 5-chloro-4-methyl-1H-indole;ethyl formate.
What is the SMILES notation for 5-chloro-4-methyl-1H-indole;ethyl formate?
The canonical SMILES for 5-chloro-4-methyl-1H-indole;ethyl formate is CCOC=O.Cc1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 5-chloro-4-methyl-1H-indole;ethyl formate?
The InChIKey is XWUDJIYCXPLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN.C3H6O2/c1-6-7-4-5-11-9(7)3-2-8(6)10;1-2-5-3-4/h2-5,11H,1H3;3H,2H2,1H3.
What are the key properties of 5-chloro-4-methyl-1H-indole;ethyl formate?
5-chloro-4-methyl-1H-indole;ethyl formate has a molecular weight of 239.70 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-1H-indole;ethyl formate is sourced from PubChem (CID 174389569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).