ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate

C20H17ClN4O2 — CID 134178526

IUPACethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cccc(N)c12
InChIInChI=1S/C20H17ClN4O2/c1-2-27-20(26)19-18-15(22)4-3-5-17(18)25(24-19)11-12-6-7-16-13(8-12)9-14(21)10-23-16/h3-10H,2,11,22H2,1H3
InChIKeyCXJLPYNDAOJMSR-UHFFFAOYSA-N
MW380.84 g/mol
LogP4.05
Rot. Bonds4

About ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate

ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate (PubChem CID 134178526) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
PubChem CID134178526
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Nameethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cccc(N)c12
InChIInChI=1S/C20H17ClN4O2/c1-2-27-20(26)19-18-15(22)4-3-5-17(18)25(24-19)11-12-6-7-16-13(8-12)9-14(21)10-23-16/h3-10H,2,11,22H2,1H3
InChIKeyCXJLPYNDAOJMSR-UHFFFAOYSA-N
XLogP4.05
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.05
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 ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate (CID 134178526) is ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2cccc(N)c12.
What is the InChIKey of ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?
The InChIKey is CXJLPYNDAOJMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-2-27-20(26)19-18-15(22)4-3-5-17(18)25(24-19)11-12-6-7-16-13(8-12)9-14(21)10-23-16/h3-10H,2,11,22H2,1H3.
What are the key properties of ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?
ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate has a molecular weight of 380.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 134178526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).