ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C19H22ClNO3 — CID 25258982

IUPACethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO3/c1-2-24-18(22)21-12-9-16-17(21)7-4-10-19(16,23)11-8-14-5-3-6-15(20)13-14/h3,5-6,13,16-17,23H,2,4,7,9-10,12H2,1H3/t16-,17-,19-/m1/s1
InChIKeyFEYFOLRTFYMDRW-ZHALLVOQSA-N
MW347.84 g/mol
LogP3.45
Rot. Bonds1

About ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 25258982) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID25258982
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Nameethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO3/c1-2-24-18(22)21-12-9-16-17(21)7-4-10-19(16,23)11-8-14-5-3-6-15(20)13-14/h3,5-6,13,16-17,23H,2,4,7,9-10,12H2,1H3/t16-,17-,19-/m1/s1
InChIKeyFEYFOLRTFYMDRW-ZHALLVOQSA-N
XLogP3.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-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 ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 25258982) is ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is CCOC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(Cl)c1.
What is the InChIKey of ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is FEYFOLRTFYMDRW-ZHALLVOQSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-2-24-18(22)21-12-9-16-17(21)7-4-10-19(16,23)11-8-14-5-3-6-15(20)13-14/h3,5-6,13,16-17,23H,2,4,7,9-10,12H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 347.84 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,7aR)-4-[2-(3-chlorophenyl)ethynyl]-4-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 25258982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).