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

C22H22FNO3 — CID 138966304

IUPACmethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)[C@@H]2c3cc(F)ccc3N(C(=O)C(C)(C)C)[C@@H]21
InChIInChI=1S/C22H22FNO3/c1-21(2,3)19(25)24-16-11-10-14(23)12-15(16)17-18(24)22(17,20(26)27-4)13-8-6-5-7-9-13/h5-12,17-18H,1-4H3/t17-,18+,22+/m1/s1
InChIKeyVHUDNQVAYGGJRX-FGSXEWAUSA-N
MW367.42 g/mol
LogP3.80
Rot. Bonds2

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

methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (PubChem CID 138966304) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
PubChem CID138966304
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Namemethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)[C@@H]2c3cc(F)ccc3N(C(=O)C(C)(C)C)[C@@H]21
InChIInChI=1S/C22H22FNO3/c1-21(2,3)19(25)24-16-11-10-14(23)12-15(16)17-18(24)22(17,20(26)27-4)13-8-6-5-7-9-13/h5-12,17-18H,1-4H3/t17-,18+,22+/m1/s1
InChIKeyVHUDNQVAYGGJRX-FGSXEWAUSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.80
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-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The IUPAC name of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (CID 138966304) is methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.
What is the SMILES notation for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The canonical SMILES for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)[C@@H]2c3cc(F)ccc3N(C(=O)C(C)(C)C)[C@@H]21.
What is the InChIKey of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The InChIKey is VHUDNQVAYGGJRX-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-21(2,3)19(25)24-16-11-10-14(23)12-15(16)17-18(24)22(17,20(26)27-4)13-8-6-5-7-9-13/h5-12,17-18H,1-4H3/t17-,18+,22+/m1/s1.
What are the key properties of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.80, 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-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is sourced from PubChem (CID 138966304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).