(2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate

C20H16ClNO5 — CID 175517296

IUPAC(2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=CC1C(=O)Nc2cc(C(=O)OC(=O)CCl)ccc21)c1ccccc1
InChIInChI=1S/C20H16ClNO5/c1-26-17(12-5-3-2-4-6-12)10-15-14-8-7-13(9-16(14)22-19(15)24)20(25)27-18(23)11-21/h2-10,15H,11H2,1H3,(H,22,24)
InChIKeyVCXXPUVVETYVDS-UHFFFAOYSA-N
MW385.80 g/mol
LogP3.33
Rot. Bonds5

About (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate

(2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 175517296) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Name(2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID175517296
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name(2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=CC1C(=O)Nc2cc(C(=O)OC(=O)CCl)ccc21)c1ccccc1
InChIInChI=1S/C20H16ClNO5/c1-26-17(12-5-3-2-4-6-12)10-15-14-8-7-13(9-16(14)22-19(15)24)20(25)27-18(23)11-21/h2-10,15H,11H2,1H3,(H,22,24)
InChIKeyVCXXPUVVETYVDS-UHFFFAOYSA-N
XLogP3.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
N-[3-(3-formyl-2-oxo-1,3-dihydroindole-6-carbonyl)phenyl]acetamide
CID 91277037
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
methyl 2-(3-benzoyl-7-chloro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetate
CID 14925572
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
methyl 2-oxo-3-[[4-(2H-tetrazol-5-yl)phenyl]iminomethyl]-1,3-dihydroindole-6-carboxylate
CID 90788686
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91212830
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 102354495
N-[3-(3-formyl-2-oxo-1,3-dihydroindole-6-carbonyl)phenyl]-2-methylbenzamide
CID 91290164

Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate (CID 175517296) is (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=CC1C(=O)Nc2cc(C(=O)OC(=O)CCl)ccc21)c1ccccc1.
What is the InChIKey of (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is VCXXPUVVETYVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-26-17(12-5-3-2-4-6-12)10-15-14-8-7-13(9-16(14)22-19(15)24)20(25)27-18(23)11-21/h2-10,15H,11H2,1H3,(H,22,24).
What are the key properties of (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate?
(2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 385.80 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl) 3-(2-methoxy-2-phenylethenyl)-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 175517296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).