1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate

C15H17BrClNO2 — CID 10808363

IUPAC1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate
SMILESCC(Cl)OC(=O)N1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H17BrClNO2/c1-9(17)20-15(19)18-8-7-11-13(18)6-5-10-3-2-4-12(16)14(10)11/h2-4,9,11,13H,5-8H2,1H3/t9?,11-,13-/m1/s1
InChIKeyWMLIMJYAPDRCGZ-HRBVQNPCSA-N
MW358.66 g/mol
LogP4.27
Rot. Bonds1

About 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate

1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate (PubChem CID 10808363) has the molecular formula C15H17BrClNO2 and a molecular weight of 358.66 g/mol. Its IUPAC name is 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Name1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate
PubChem CID10808363
Molecular FormulaC15H17BrClNO2
Molecular Weight358.66 g/mol
Exact Mass357.01
IUPAC Name1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate
SMILESCC(Cl)OC(=O)N1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H17BrClNO2/c1-9(17)20-15(19)18-8-7-11-13(18)6-5-10-3-2-4-12(16)14(10)11/h2-4,9,11,13H,5-8H2,1H3/t9?,11-,13-/m1/s1
InChIKeyWMLIMJYAPDRCGZ-HRBVQNPCSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-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 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate?
The IUPAC name of 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate (CID 10808363) is 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate is CC(Cl)OC(=O)N1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate?
The InChIKey is WMLIMJYAPDRCGZ-HRBVQNPCSA-N. The full InChI is InChI=1S/C15H17BrClNO2/c1-9(17)20-15(19)18-8-7-11-13(18)6-5-10-3-2-4-12(16)14(10)11/h2-4,9,11,13H,5-8H2,1H3/t9?,11-,13-/m1/s1.
What are the key properties of 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate?
1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate has a molecular weight of 358.66 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 10808363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).