ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C19H19N3O2 — CID 13136243

IUPACethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#CCN(C)C)c12
InChIInChI=1S/C19H19N3O2/c1-4-24-19(23)16-11-14-17(12-20-16)21-15-9-5-7-13(18(14)15)8-6-10-22(2)3/h5,7,9,11-12,21H,4,10H2,1-3H3
InChIKeyCYMZKDZVZBQTOW-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.81
Rot. Bonds3

About ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13136243) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13136243
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Nameethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#CCN(C)C)c12
InChIInChI=1S/C19H19N3O2/c1-4-24-19(23)16-11-14-17(12-20-16)21-15-9-5-7-13(18(14)15)8-6-10-22(2)3/h5,7,9,11-12,21H,4,10H2,1-3H3
InChIKeyCYMZKDZVZBQTOW-UHFFFAOYSA-N
XLogP2.81
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13136243) is ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#CCN(C)C)c12.
What is the InChIKey of ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CYMZKDZVZBQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-4-24-19(23)16-11-14-17(12-20-16)21-15-9-5-7-13(18(14)15)8-6-10-22(2)3/h5,7,9,11-12,21H,4,10H2,1-3H3.
What are the key properties of ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13136243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).