methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate

C24H19NO3 — CID 102035757

IUPACmethyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)c2ccccc2N2[C@H]1[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C24H19NO3/c1-28-23(27)24(17-12-6-3-7-13-17)18-14-8-9-15-19(18)25-20(22(24)25)21(26)16-10-4-2-5-11-16/h2-15,20,22H,1H3/t20-,22-,24+,25?/m0/s1
InChIKeyAGXNRWXQFKFBEQ-SKMNOIAPSA-N
MW369.42 g/mol
LogP3.60
Rot. Bonds4

About methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate

methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate (PubChem CID 102035757) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate
PubChem CID102035757
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Namemethyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)c2ccccc2N2[C@H]1[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C24H19NO3/c1-28-23(27)24(17-12-6-3-7-13-17)18-14-8-9-15-19(18)25-20(22(24)25)21(26)16-10-4-2-5-11-16/h2-15,20,22H,1H3/t20-,22-,24+,25?/m0/s1
InChIKeyAGXNRWXQFKFBEQ-SKMNOIAPSA-N
XLogP3.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate with MolForge

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Related Compounds

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CID 10584832
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
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methyl 9-phenyl-10H-acridine-9-carboxylate
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dimethyl 3-(2,2-diphenylethenyl)-2,2-diphenylcyclopropane-1,1-dicarboxylate
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methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate?
The IUPAC name of methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate (CID 102035757) is methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate.
What is the SMILES notation for methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate?
The canonical SMILES for methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate is COC(=O)[C@]1(c2ccccc2)c2ccccc2N2[C@H]1[C@@H]2C(=O)c1ccccc1.
What is the InChIKey of methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate?
The InChIKey is AGXNRWXQFKFBEQ-SKMNOIAPSA-N. The full InChI is InChI=1S/C24H19NO3/c1-28-23(27)24(17-12-6-3-7-13-17)18-14-8-9-15-19(18)25-20(22(24)25)21(26)16-10-4-2-5-11-16/h2-15,20,22H,1H3/t20-,22-,24+,25?/m0/s1.
What are the key properties of methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate?
methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7R,7aR)-1-benzoyl-7-phenyl-1,7a-dihydroazirino[1,2-a]indole-7-carboxylate is sourced from PubChem (CID 102035757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).