ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate

C14H15Cl2NO2 — CID 170426714

IUPACethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate
SMILESCCOC(=O)CCCc1cc2ccc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C14H15Cl2NO2/c1-2-19-12(18)5-3-4-10-8-9-6-7-11(15)13(16)14(9)17-10/h6-8,17H,2-5H2,1H3
InChIKeyXOKOHFDYCUMUSX-UHFFFAOYSA-N
MW300.19 g/mol
LogP4.36
Rot. Bonds5

About ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate

ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate (PubChem CID 170426714) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate
PubChem CID170426714
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Nameethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate
SMILESCCOC(=O)CCCc1cc2ccc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C14H15Cl2NO2/c1-2-19-12(18)5-3-4-10-8-9-6-7-11(15)13(16)14(9)17-10/h6-8,17H,2-5H2,1H3
InChIKeyXOKOHFDYCUMUSX-UHFFFAOYSA-N
XLogP4.36
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate?
The IUPAC name of ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate (CID 170426714) is ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate?
The canonical SMILES for ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate is CCOC(=O)CCCc1cc2ccc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate?
The InChIKey is XOKOHFDYCUMUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-2-19-12(18)5-3-4-10-8-9-6-7-11(15)13(16)14(9)17-10/h6-8,17H,2-5H2,1H3.
What are the key properties of ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate?
ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate has a molecular weight of 300.19 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,7-dichloro-1H-indol-2-yl)butanoate is sourced from PubChem (CID 170426714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).