[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate

C23H22N2O5 — CID 24753841

IUPAC[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2[C@@H]3CCc4ccc(OC(C)=O)cc4C3=NN2C(C)=O)cc1
InChIInChI=1S/C23H22N2O5/c1-13(26)25-23(17-5-8-18(9-6-17)29-14(2)27)20-11-7-16-4-10-19(30-15(3)28)12-21(16)22(20)24-25/h4-6,8-10,12,20,23H,7,11H2,1-3H3/t20-,23+/m1/s1
InChIKeyWDEIJJJIWLMPTH-OFNKIYASSA-N
MW406.44 g/mol
LogP3.41
Rot. Bonds3

About [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate

[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate (PubChem CID 24753841) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
PubChem CID24753841
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2[C@@H]3CCc4ccc(OC(C)=O)cc4C3=NN2C(C)=O)cc1
InChIInChI=1S/C23H22N2O5/c1-13(26)25-23(17-5-8-18(9-6-17)29-14(2)27)20-11-7-16-4-10-19(30-15(3)28)12-21(16)22(20)24-25/h4-6,8-10,12,20,23H,7,11H2,1-3H3/t20-,23+/m1/s1
InChIKeyWDEIJJJIWLMPTH-OFNKIYASSA-N
XLogP3.41
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate?
The IUPAC name of [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate (CID 24753841) is [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate is CC(=O)Oc1ccc([C@H]2[C@@H]3CCc4ccc(OC(C)=O)cc4C3=NN2C(C)=O)cc1.
What is the InChIKey of [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate?
The InChIKey is WDEIJJJIWLMPTH-OFNKIYASSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-13(26)25-23(17-5-8-18(9-6-17)29-14(2)27)20-11-7-16-4-10-19(30-15(3)28)12-21(16)22(20)24-25/h4-6,8-10,12,20,23H,7,11H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate?
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate has a molecular weight of 406.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate is sourced from PubChem (CID 24753841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).