methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate

C12H9ClFNO3 — CID 170653116

IUPACmethyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)c(C(=O)Cl)cn2C
InChIInChI=1S/C12H9ClFNO3/c1-15-5-8(11(13)16)6-3-9(14)7(4-10(6)15)12(17)18-2/h3-5H,1-2H3
InChIKeyYFDQXDGCTMTCOY-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.48
Rot. Bonds2

About methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate

methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate (PubChem CID 170653116) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate
PubChem CID170653116
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Namemethyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)c(C(=O)Cl)cn2C
InChIInChI=1S/C12H9ClFNO3/c1-15-5-8(11(13)16)6-3-9(14)7(4-10(6)15)12(17)18-2/h3-5H,1-2H3
InChIKeyYFDQXDGCTMTCOY-UHFFFAOYSA-N
XLogP2.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate
CID 137376226
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
methyl 6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indole-3-carboxylate
CID 83984021
methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
CID 176550674
dimethyl 2-amino-1-methylpyrrole-3,4-dicarboxylate
CID 112713972
ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate
CID 145387851
2-(5-fluoro-2-iodo-4-methoxycarbonylphenyl)acetic acid
CID 86703767
methyl 6-(4-hydroxypiperidin-1-yl)-1-methylindole-3-carboxylate
CID 66906133
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate?
The IUPAC name of methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate (CID 170653116) is methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate is COC(=O)c1cc2c(cc1F)c(C(=O)Cl)cn2C.
What is the InChIKey of methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate?
The InChIKey is YFDQXDGCTMTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c1-15-5-8(11(13)16)6-3-9(14)7(4-10(6)15)12(17)18-2/h3-5H,1-2H3.
What are the key properties of methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate?
methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate is sourced from PubChem (CID 170653116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).