ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C15H15N3O2 — CID 14268640

IUPACethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3cc(N)ccc32)c(C)n1
InChIInChI=1S/C15H15N3O2/c1-3-20-15(19)13-7-11-10-5-4-9(16)6-12(10)18-14(11)8(2)17-13/h4-7,18H,3,16H2,1-2H3
InChIKeyJIQRVDIQMJBFDN-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds2

About ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 14268640) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID14268640
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Nameethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c3cc(N)ccc32)c(C)n1
InChIInChI=1S/C15H15N3O2/c1-3-20-15(19)13-7-11-10-5-4-9(16)6-12(10)18-14(11)8(2)17-13/h4-7,18H,3,16H2,1-2H3
InChIKeyJIQRVDIQMJBFDN-UHFFFAOYSA-N
XLogP2.78
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 14268640) is ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c([nH]c3cc(N)ccc32)c(C)n1.
What is the InChIKey of ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JIQRVDIQMJBFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-20-15(19)13-7-11-10-5-4-9(16)6-12(10)18-14(11)8(2)17-13/h4-7,18H,3,16H2,1-2H3.
What are the key properties of ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14268640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).