2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

C17H23NO2 — CID 135004345

IUPAC2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCC(C)COC(=O)N1c2ccccc2[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H23NO2/c1-12(2)11-20-17(19)18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3,5,7,9,12,14,16H,4,6,8,10-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyMKIXYSSXJRUSPG-GOEBONIOSA-N
MW273.38 g/mol
LogP4.33
Rot. Bonds2

About 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (PubChem CID 135004345) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
PubChem CID135004345
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCC(C)COC(=O)N1c2ccccc2[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H23NO2/c1-12(2)11-20-17(19)18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3,5,7,9,12,14,16H,4,6,8,10-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyMKIXYSSXJRUSPG-GOEBONIOSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-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 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The IUPAC name of 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (CID 135004345) is 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.
What is the SMILES notation for 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The canonical SMILES for 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is CC(C)COC(=O)N1c2ccccc2[C@@H]2CCCC[C@H]21.
What is the InChIKey of 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The InChIKey is MKIXYSSXJRUSPG-GOEBONIOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)11-20-17(19)18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3,5,7,9,12,14,16H,4,6,8,10-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4aS,9aR)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is sourced from PubChem (CID 135004345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).