ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate

C15H16ClNO2 — CID 23726084

IUPACethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate
SMILESC=CCCc1[nH]c2ccc(Cl)cc2c1C(=O)OCC
InChIInChI=1S/C15H16ClNO2/c1-3-5-6-13-14(15(18)19-4-2)11-9-10(16)7-8-12(11)17-13/h3,7-9,17H,1,4-6H2,2H3
InChIKeyXFPIWIOMYLZITK-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate

ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate (PubChem CID 23726084) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate
PubChem CID23726084
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Nameethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate
SMILESC=CCCc1[nH]c2ccc(Cl)cc2c1C(=O)OCC
InChIInChI=1S/C15H16ClNO2/c1-3-5-6-13-14(15(18)19-4-2)11-9-10(16)7-8-12(11)17-13/h3,7-9,17H,1,4-6H2,2H3
InChIKeyXFPIWIOMYLZITK-UHFFFAOYSA-N
XLogP4.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,4-dichlorophenyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141399849
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
(3,5-dichloro-1H-indol-2-yl) ethyl carbonate
CID 22362544
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 6-chloro-3-[3-(4-chlorophenyl)propanoyl]-1H-indole-2-carboxylate
CID 123995152
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]-2-oxo-1H-quinoline-3-carboxylate
CID 50776714
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate (CID 23726084) is ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate is C=CCCc1[nH]c2ccc(Cl)cc2c1C(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate?
The InChIKey is XFPIWIOMYLZITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-3-5-6-13-14(15(18)19-4-2)11-9-10(16)7-8-12(11)17-13/h3,7-9,17H,1,4-6H2,2H3.
What are the key properties of ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate?
ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate is sourced from PubChem (CID 23726084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).