ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C22H22N2O4 — CID 13136244

IUPACethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#CCOC3CCCCO3)cc12
InChIInChI=1S/C22H22N2O4/c1-2-26-22(25)19-13-17-16-12-15(8-9-18(16)24-20(17)14-23-19)6-5-11-28-21-7-3-4-10-27-21/h8-9,12-14,21,24H,2-4,7,10-11H2,1H3
InChIKeyVBANAGFCXJEBLZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.79
Rot. Bonds4

About ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13136244) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13136244
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#CCOC3CCCCO3)cc12
InChIInChI=1S/C22H22N2O4/c1-2-26-22(25)19-13-17-16-12-15(8-9-18(16)24-20(17)14-23-19)6-5-11-28-21-7-3-4-10-27-21/h8-9,12-14,21,24H,2-4,7,10-11H2,1H3
InChIKeyVBANAGFCXJEBLZ-UHFFFAOYSA-N
XLogP3.79
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13136244) is ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#CCOC3CCCCO3)cc12.
What is the InChIKey of ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VBANAGFCXJEBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-26-22(25)19-13-17-16-12-15(8-9-18(16)24-20(17)14-23-19)6-5-11-28-21-7-3-4-10-27-21/h8-9,12-14,21,24H,2-4,7,10-11H2,1H3.
What are the key properties of ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13136244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).