methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate

C12H10ClNO3 — CID 23374520

IUPACmethyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(C(=O)CCl)c12
InChIInChI=1S/C12H10ClNO3/c1-17-12(16)7-3-2-4-9-11(7)8(6-14-9)10(15)5-13/h2-4,6,14H,5H2,1H3
InChIKeyVFQNWBVPKCQUKR-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate

methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate (PubChem CID 23374520) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
PubChem CID23374520
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]cc(C(=O)CCl)c12
InChIInChI=1S/C12H10ClNO3/c1-17-12(16)7-3-2-4-9-11(7)8(6-14-9)10(15)5-13/h2-4,6,14H,5H2,1H3
InChIKeyVFQNWBVPKCQUKR-UHFFFAOYSA-N
XLogP2.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-ethoxy-1H-indol-3-yl)ethanone
CID 83162554
methyl 3-(3-fluoro-4-methylbenzoyl)-1H-indole-4-carboxylate
CID 18993213
methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
CID 57305059
methyl 3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butanoyl]-1H-indole-4-carboxylate
CID 19786616
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
CID 51053133
1-(4-methoxy-1H-indol-3-yl)butan-1-one
CID 83163491
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
2-(4-fluorophenyl)-1-(4-methoxy-1H-indol-3-yl)ethanone
CID 83164264
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate (CID 23374520) is methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]cc(C(=O)CCl)c12.
What is the InChIKey of methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate?
The InChIKey is VFQNWBVPKCQUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-17-12(16)7-3-2-4-9-11(7)8(6-14-9)10(15)5-13/h2-4,6,14H,5H2,1H3.
What are the key properties of methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate?
methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 23374520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).