methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate

C22H18N2O6 — CID 132580974

IUPACmethyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H18N2O6/c1-23-18-6-4-3-5-16(18)22(21(23)27)17(20(26)30-2)11-14(12-19(22)25)13-7-9-15(10-8-13)24(28)29/h3-10,12,17H,11H2,1-2H3/t17-,22-/m0/s1
InChIKeyJVYHHKBTUCGKRZ-JTSKRJEESA-N
MW406.39 g/mol
LogP2.65
Rot. Bonds3

About methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate

methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate (PubChem CID 132580974) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
PubChem CID132580974
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H18N2O6/c1-23-18-6-4-3-5-16(18)22(21(23)27)17(20(26)30-2)11-14(12-19(22)25)13-7-9-15(10-8-13)24(28)29/h3-10,12,17H,11H2,1-2H3/t17-,22-/m0/s1
InChIKeyJVYHHKBTUCGKRZ-JTSKRJEESA-N
XLogP2.65
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The IUPAC name of methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate (CID 132580974) is methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate is COC(=O)[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=CC(=O)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
The InChIKey is JVYHHKBTUCGKRZ-JTSKRJEESA-N. The full InChI is InChI=1S/C22H18N2O6/c1-23-18-6-4-3-5-16(18)22(21(23)27)17(20(26)30-2)11-14(12-19(22)25)13-7-9-15(10-8-13)24(28)29/h3-10,12,17H,11H2,1-2H3/t17-,22-/m0/s1.
What are the key properties of methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate?
methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate is sourced from PubChem (CID 132580974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).