ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate

C21H19N3O4 — CID 22592518

IUPACethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(N)cc1-2
InChIInChI=1S/C21H19N3O4/c1-2-26-21(25)19-15-7-4-12-3-5-13(22)9-16(12)20(15)24(23-19)14-6-8-17-18(10-14)28-11-27-17/h3,5-6,8-10H,2,4,7,11,22H2,1H3
InChIKeyODAAUWKCFSBVHN-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.13
Rot. Bonds3

About ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate

ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate (PubChem CID 22592518) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate
PubChem CID22592518
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(N)cc1-2
InChIInChI=1S/C21H19N3O4/c1-2-26-21(25)19-15-7-4-12-3-5-13(22)9-16(12)20(15)24(23-19)14-6-8-17-18(10-14)28-11-27-17/h3,5-6,8-10H,2,4,7,11,22H2,1H3
InChIKeyODAAUWKCFSBVHN-UHFFFAOYSA-N
XLogP3.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate (CID 22592518) is ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(N)cc1-2.
What is the InChIKey of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The InChIKey is ODAAUWKCFSBVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-2-26-21(25)19-15-7-4-12-3-5-13(22)9-16(12)20(15)24(23-19)14-6-8-17-18(10-14)28-11-27-17/h3,5-6,8-10H,2,4,7,11,22H2,1H3.
What are the key properties of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate?
ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate is sourced from PubChem (CID 22592518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).