2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

C29H36ClN3O5 — CID 70305896

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
SMILESNc1ccc(N2N=C3c4ccc(C(=O)OCCOCCOCCO)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C29H36ClN3O5/c30-25-18-22(7-10-26(25)31)33-28(19-3-1-2-4-19)24-9-5-20-17-21(6-8-23(20)27(24)32-33)29(35)38-16-15-37-14-13-36-12-11-34/h6-8,10,17-19,24,28,34H,1-5,9,11-16,31H2/t24-,28-/m0/s1
InChIKeyVUSCOIODGDBBQQ-CUBQBAPOSA-N
MW542.08 g/mol
LogP4.45
Rot. Bonds11

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (PubChem CID 70305896) has the molecular formula C29H36ClN3O5 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
PubChem CID70305896
Molecular FormulaC29H36ClN3O5
Molecular Weight542.08 g/mol
Exact Mass541.23
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
SMILESNc1ccc(N2N=C3c4ccc(C(=O)OCCOCCOCCO)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C29H36ClN3O5/c30-25-18-22(7-10-26(25)31)33-28(19-3-1-2-4-19)24-9-5-20-17-21(6-8-23(20)27(24)32-33)29(35)38-16-15-37-14-13-36-12-11-34/h6-8,10,17-19,24,28,34H,1-5,9,11-16,31H2/t24-,28-/m0/s1
InChIKeyVUSCOIODGDBBQQ-CUBQBAPOSA-N
XLogP4.45
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (CID 70305896) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is Nc1ccc(N2N=C3c4ccc(C(=O)OCCOCCOCCO)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The InChIKey is VUSCOIODGDBBQQ-CUBQBAPOSA-N. The full InChI is InChI=1S/C29H36ClN3O5/c30-25-18-22(7-10-26(25)31)33-28(19-3-1-2-4-19)24-9-5-20-17-21(6-8-23(20)27(24)32-33)29(35)38-16-15-37-14-13-36-12-11-34/h6-8,10,17-19,24,28,34H,1-5,9,11-16,31H2/t24-,28-/m0/s1.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate has a molecular weight of 542.08 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (3S,3aR)-2-(4-amino-3-chlorophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is sourced from PubChem (CID 70305896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).