methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate

C22H18ClNO4 — CID 132580980

IUPACmethyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccccc2Cl)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H18ClNO4/c1-24-18-10-6-4-8-15(18)22(21(24)27)16(20(26)28-2)11-13(12-19(22)25)14-7-3-5-9-17(14)23/h3-10,12,16H,11H2,1-2H3/t16-,22-/m0/s1
InChIKeyLEJVBDXRLXNOCV-AOMKIAJQSA-N
MW395.84 g/mol
LogP3.40
Rot. Bonds2

About methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate

methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate (PubChem CID 132580980) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
PubChem CID132580980
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Namemethyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccccc2Cl)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H18ClNO4/c1-24-18-10-6-4-8-15(18)22(21(24)27)16(20(26)28-2)11-13(12-19(22)25)14-7-3-5-9-17(14)23/h3-10,12,16H,11H2,1-2H3/t16-,22-/m0/s1
InChIKeyLEJVBDXRLXNOCV-AOMKIAJQSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,6R)-3-(furan-2-yl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580985
methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580974
N-(2-chlorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 22553750
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (5S)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10613322
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045
methyl (2S,3R)-4,4-dicyano-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-2-carboxylate
CID 135004732
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
methyl (E)-3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-enoate
CID 57389469
methyl 1',7-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101960
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate
CID 156787402

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The IUPAC name of methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate (CID 132580980) is methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate is COC(=O)[C@@H]1CC(c2ccccc2Cl)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The InChIKey is LEJVBDXRLXNOCV-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-24-18-10-6-4-8-15(18)22(21(24)27)16(20(26)28-2)11-13(12-19(22)25)14-7-3-5-9-17(14)23/h3-10,12,16H,11H2,1-2H3/t16-,22-/m0/s1.
What are the key properties of methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate has a molecular weight of 395.84 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate is sourced from PubChem (CID 132580980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).