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

C20H21NO3S — CID 138965108

IUPACmethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccs2)[C@@H]2c3ccccc3N(C(=O)C(C)(C)C)[C@@H]21
InChIInChI=1S/C20H21NO3S/c1-19(2,3)17(22)21-13-9-6-5-8-12(13)15-16(21)20(15,18(23)24-4)14-10-7-11-25-14/h5-11,15-16H,1-4H3/t15-,16+,20+/m1/s1
InChIKeyIMLDORPAIXDRBD-GUXCAODWSA-N
MW355.46 g/mol
LogP3.72
Rot. Bonds2

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

methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (PubChem CID 138965108) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
PubChem CID138965108
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccs2)[C@@H]2c3ccccc3N(C(=O)C(C)(C)C)[C@@H]21
InChIInChI=1S/C20H21NO3S/c1-19(2,3)17(22)21-13-9-6-5-8-12(13)15-16(21)20(15,18(23)24-4)14-10-7-11-25-14/h5-11,15-16H,1-4H3/t15-,16+,20+/m1/s1
InChIKeyIMLDORPAIXDRBD-GUXCAODWSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The IUPAC name of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (CID 138965108) is methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.
What is the SMILES notation for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The canonical SMILES for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is COC(=O)[C@@]1(c2cccs2)[C@@H]2c3ccccc3N(C(=O)C(C)(C)C)[C@@H]21.
What is the InChIKey of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The InChIKey is IMLDORPAIXDRBD-GUXCAODWSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-19(2,3)17(22)21-13-9-6-5-8-12(13)15-16(21)20(15,18(23)24-4)14-10-7-11-25-14/h5-11,15-16H,1-4H3/t15-,16+,20+/m1/s1.
What are the key properties of methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-thiophen-2-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is sourced from PubChem (CID 138965108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).