methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate

C23H25NO3 — CID 138966300

IUPACmethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)[C@@H]2c3cc(C)ccc3N(C(=O)C(C)(C)C)[C@@H]21
InChIInChI=1S/C23H25NO3/c1-14-11-12-17-16(13-14)18-19(24(17)20(25)22(2,3)4)23(18,21(26)27-5)15-9-7-6-8-10-15/h6-13,18-19H,1-5H3/t18-,19+,23+/m1/s1
InChIKeyNEKDTGDFUORWFB-MSYCTHLASA-N
MW363.46 g/mol
LogP3.96
Rot. Bonds2

About methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate

methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (PubChem CID 138966300) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
PubChem CID138966300
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)[C@@H]2c3cc(C)ccc3N(C(=O)C(C)(C)C)[C@@H]21
InChIInChI=1S/C23H25NO3/c1-14-11-12-17-16(13-14)18-19(24(17)20(25)22(2,3)4)23(18,21(26)27-5)15-9-7-6-8-10-15/h6-13,18-19H,1-5H3/t18-,19+,23+/m1/s1
InChIKeyNEKDTGDFUORWFB-MSYCTHLASA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The IUPAC name of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (CID 138966300) is methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.
What is the SMILES notation for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The canonical SMILES for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)[C@@H]2c3cc(C)ccc3N(C(=O)C(C)(C)C)[C@@H]21.
What is the InChIKey of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The InChIKey is NEKDTGDFUORWFB-MSYCTHLASA-N. The full InChI is InChI=1S/C23H25NO3/c1-14-11-12-17-16(13-14)18-19(24(17)20(25)22(2,3)4)23(18,21(26)27-5)15-9-7-6-8-10-15/h6-13,18-19H,1-5H3/t18-,19+,23+/m1/s1.
What are the key properties of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-methyl-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is sourced from PubChem (CID 138966300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).