propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate

C18H17N3O3 — CID 56663153

IUPACpropan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate
SMILESCC(C)OC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-11(2)24-18(23)16-14-8-3-4-9-15(14)21(20-16)17(22)12-6-5-7-13(19)10-12/h3-11H,19H2,1-2H3
InChIKeyLXJKRLCPLRSQMZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.87
Rot. Bonds3

About propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate

propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate (PubChem CID 56663153) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate
PubChem CID56663153
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namepropan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate
SMILESCC(C)OC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-11(2)24-18(23)16-14-8-3-4-9-15(14)21(20-16)17(22)12-6-5-7-13(19)10-12/h3-11H,19H2,1-2H3
InChIKeyLXJKRLCPLRSQMZ-UHFFFAOYSA-N
XLogP2.87
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate (CID 56663153) is propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate is CC(C)OC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12.
What is the InChIKey of propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate?
The InChIKey is LXJKRLCPLRSQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(2)24-18(23)16-14-8-3-4-9-15(14)21(20-16)17(22)12-6-5-7-13(19)10-12/h3-11H,19H2,1-2H3.
What are the key properties of propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate?
propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(3-aminobenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 56663153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).