ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

C25H24ClN3O2 — CID 46914173

IUPACethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1C1CCC1
InChIInChI=1S/C25H24ClN3O2/c1-2-31-25(30)17-8-10-20-16(12-17)7-11-21-23(20)28-29(24(21)15-4-3-5-15)19-9-6-18(14-27)22(26)13-19/h6,8-10,12-13,15,21,24H,2-5,7,11H2,1H3/t21-,24-/m0/s1
InChIKeyYOGLAPPWMLMCNM-URXFXBBRSA-N
MW433.94 g/mol
LogP5.34
Rot. Bonds4

About ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (PubChem CID 46914173) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
PubChem CID46914173
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Nameethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1C1CCC1
InChIInChI=1S/C25H24ClN3O2/c1-2-31-25(30)17-8-10-20-16(12-17)7-11-21-23(20)28-29(24(21)15-4-3-5-15)19-9-6-18(14-27)22(26)13-19/h6,8-10,12-13,15,21,24H,2-5,7,11H2,1H3/t21-,24-/m0/s1
InChIKeyYOGLAPPWMLMCNM-URXFXBBRSA-N
XLogP5.34
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-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 (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The IUPAC name of ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (CID 46914173) is ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.
What is the SMILES notation for ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The canonical SMILES for ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is CCOC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1C1CCC1.
What is the InChIKey of ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The InChIKey is YOGLAPPWMLMCNM-URXFXBBRSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-2-31-25(30)17-8-10-20-16(12-17)7-11-21-23(20)28-29(24(21)15-4-3-5-15)19-9-6-18(14-27)22(26)13-19/h6,8-10,12-13,15,21,24H,2-5,7,11H2,1H3/t21-,24-/m0/s1.
What are the key properties of ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is sourced from PubChem (CID 46914173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).