methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate

C12H14ClNO4 — CID 86585807

IUPACmethyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CCl.O
InChIInChI=1S/C12H12ClNO3.H2O/c1-17-12(16)10-6-8-4-2-3-5-9(8)14(10)11(15)7-13;/h2-5,10H,6-7H2,1H3;1H2/t10-;/m0./s1
InChIKeyDZVINAOJZFVBRS-PPHPATTJSA-N
MW271.70 g/mol
LogP0.53
Rot. Bonds2

About methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate

methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate (PubChem CID 86585807) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
PubChem CID86585807
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namemethyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CCl.O
InChIInChI=1S/C12H12ClNO3.H2O/c1-17-12(16)10-6-8-4-2-3-5-9(8)14(10)11(15)7-13;/h2-5,10H,6-7H2,1H3;1H2/t10-;/m0./s1
InChIKeyDZVINAOJZFVBRS-PPHPATTJSA-N
XLogP0.53
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 1-[3-(4-chlorophenyl)sulfonylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 56556785
methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
CID 56548494
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methyl 1-(5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 56556561
methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 95161925
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
methyl 1-[2-[(4-cyanophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydroindole-2-carboxylate
CID 56548240

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate?
The IUPAC name of methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate (CID 86585807) is methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate.
What is the SMILES notation for methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate?
The canonical SMILES for methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate is COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CCl.O.
What is the InChIKey of methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate?
The InChIKey is DZVINAOJZFVBRS-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12ClNO3.H2O/c1-17-12(16)10-6-8-4-2-3-5-9(8)14(10)11(15)7-13;/h2-5,10H,6-7H2,1H3;1H2/t10-;/m0./s1.
What are the key properties of methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate?
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate has a molecular weight of 271.70 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate is sourced from PubChem (CID 86585807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).