methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate

C12H10ClFN2O3 — CID 934562

IUPACmethyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCl
InChIInChI=1S/C12H10ClFN2O3/c1-19-12(18)11-10(16-9(17)5-13)7-4-6(14)2-3-8(7)15-11/h2-4,15H,5H2,1H3,(H,16,17)
InChIKeyUMTDVCUSRYDGNB-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.27
Rot. Bonds3

About methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate

methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 934562) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID934562
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Namemethyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCl
InChIInChI=1S/C12H10ClFN2O3/c1-19-12(18)11-10(16-9(17)5-13)7-4-6(14)2-3-8(7)15-11/h2-4,15H,5H2,1H3,(H,16,17)
InChIKeyUMTDVCUSRYDGNB-UHFFFAOYSA-N
XLogP2.27
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 7493911
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
methyl 3-[[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]amino]-5-methyl-1H-indole-2-carboxylate
CID 2025417
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 6-fluoro-2-oxo-4-(propylamino)-1H-quinoline-3-carboxylate
CID 53063032
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
methyl 5-methyl-3-[(2-thiomorpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 7380780

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate (CID 934562) is methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCl.
What is the InChIKey of methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is UMTDVCUSRYDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-19-12(18)11-10(16-9(17)5-13)7-4-6(14)2-3-8(7)15-11/h2-4,15H,5H2,1H3,(H,16,17).
What are the key properties of methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate?
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 284.67 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 934562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).