ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate

C16H21NO3 — CID 102516001

IUPACethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate
SMILESCCOC(=O)C1C[C@H]2Nc3ccccc3[C@H]2C1(C)OC
InChIInChI=1S/C16H21NO3/c1-4-20-15(18)11-9-13-14(16(11,2)19-3)10-7-5-6-8-12(10)17-13/h5-8,11,13-14,17H,4,9H2,1-3H3/t11?,13-,14-,16?/m1/s1
InChIKeyNGPLZKKBZKNEFG-AOHBCEAMSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds3

About ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate

ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate (PubChem CID 102516001) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate
PubChem CID102516001
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate
SMILESCCOC(=O)C1C[C@H]2Nc3ccccc3[C@H]2C1(C)OC
InChIInChI=1S/C16H21NO3/c1-4-20-15(18)11-9-13-14(16(11,2)19-3)10-7-5-6-8-12(10)17-13/h5-8,11,13-14,17H,4,9H2,1-3H3/t11?,13-,14-,16?/m1/s1
InChIKeyNGPLZKKBZKNEFG-AOHBCEAMSA-N
XLogP2.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-oxo-3,4-dihydro-1H-quinazoline-4-carboxylate
CID 22956885
(2-ethoxycarbonyl-1,2,3,4-tetrahydroquinolin-4-yl)methylphosphonic acid
CID 56629985
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
CID 10776114
ethyl (1'S,2S,2'R,4'R)-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 124976946
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
CID 159251036
CID 159251036
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
dipropyl 2,3-dihydro-1H-indole-2,3-dicarboxylate
CID 19980678

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate?
The IUPAC name of ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate (CID 102516001) is ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate.
What is the SMILES notation for ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate?
The canonical SMILES for ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate is CCOC(=O)C1C[C@H]2Nc3ccccc3[C@H]2C1(C)OC.
What is the InChIKey of ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate?
The InChIKey is NGPLZKKBZKNEFG-AOHBCEAMSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-15(18)11-9-13-14(16(11,2)19-3)10-7-5-6-8-12(10)17-13/h5-8,11,13-14,17H,4,9H2,1-3H3/t11?,13-,14-,16?/m1/s1.
What are the key properties of ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate?
ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8bR)-1-methoxy-1-methyl-3,3a,4,8b-tetrahydro-2H-cyclopenta[b]indole-2-carboxylate is sourced from PubChem (CID 102516001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).