ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C21H23N3O2 — CID 13136242

IUPACethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#CCN(CC)CC)cc12
InChIInChI=1S/C21H23N3O2/c1-4-24(5-2)11-7-8-15-9-10-18-16(12-15)17-13-19(21(25)26-6-3)22-14-20(17)23-18/h9-10,12-14,23H,4-6,11H2,1-3H3
InChIKeyAYLDQMNYPRKMBN-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.59
Rot. Bonds5

About ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13136242) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13136242
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#CCN(CC)CC)cc12
InChIInChI=1S/C21H23N3O2/c1-4-24(5-2)11-7-8-15-9-10-18-16(12-15)17-13-19(21(25)26-6-3)22-14-20(17)23-18/h9-10,12-14,23H,4-6,11H2,1-3H3
InChIKeyAYLDQMNYPRKMBN-UHFFFAOYSA-N
XLogP3.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.59
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 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13136242) is ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#CCN(CC)CC)cc12.
What is the InChIKey of ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is AYLDQMNYPRKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-24(5-2)11-7-8-15-9-10-18-16(12-15)17-13-19(21(25)26-6-3)22-14-20(17)23-18/h9-10,12-14,23H,4-6,11H2,1-3H3.
What are the key properties of ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13136242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).