ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate

C16H18N3O2+ — CID 6952701

IUPACethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CC)c2[nH+]c1N
InChIInChI=1S/C16H17N3O2/c1-3-19-13-8-6-5-7-10(13)11-9-12(16(20)21-4-2)14(17)18-15(11)19/h5-9H,3-4H2,1-2H3,(H2,17,18)/p+1
InChIKeyRUWRGCBGNNYLCB-UHFFFAOYSA-O
MW284.34 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate

ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate (PubChem CID 6952701) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate
PubChem CID6952701
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Nameethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CC)c2[nH+]c1N
InChIInChI=1S/C16H17N3O2/c1-3-19-13-8-6-5-7-10(13)11-9-12(16(20)21-4-2)14(17)18-15(11)19/h5-9H,3-4H2,1-2H3,(H2,17,18)/p+1
InChIKeyRUWRGCBGNNYLCB-UHFFFAOYSA-O
XLogP2.39
TPSA71.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate?
The IUPAC name of ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate (CID 6952701) is ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(CC)c2[nH+]c1N.
What is the InChIKey of ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate?
The InChIKey is RUWRGCBGNNYLCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O2/c1-3-19-13-8-6-5-7-10(13)11-9-12(16(20)21-4-2)14(17)18-15(11)19/h5-9H,3-4H2,1-2H3,(H2,17,18)/p+1.
What are the key properties of ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate?
ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate is sourced from PubChem (CID 6952701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).