[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate

C21H27N3O4 — CID 70439880

IUPAC[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3cccc(CN(CC)CC)c3c2c1COC
InChIInChI=1S/C21H27N3O4/c1-5-24(6-2)12-14-9-8-10-16-18(14)19-15(13-26-4)20(22-11-17(19)23-16)28-21(25)27-7-3/h8-11,23H,5-7,12-13H2,1-4H3
InChIKeyYWXFHIRUQPYGEV-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.24
Rot. Bonds8

About [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate

[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate (PubChem CID 70439880) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
PubChem CID70439880
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ncc2[nH]c3cccc(CN(CC)CC)c3c2c1COC
InChIInChI=1S/C21H27N3O4/c1-5-24(6-2)12-14-9-8-10-16-18(14)19-15(13-26-4)20(22-11-17(19)23-16)28-21(25)27-7-3/h8-11,23H,5-7,12-13H2,1-4H3
InChIKeyYWXFHIRUQPYGEV-UHFFFAOYSA-N
XLogP4.24
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
The IUPAC name of [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate (CID 70439880) is [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate.
What is the SMILES notation for [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
The canonical SMILES for [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate is CCOC(=O)Oc1ncc2[nH]c3cccc(CN(CC)CC)c3c2c1COC.
What is the InChIKey of [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
The InChIKey is YWXFHIRUQPYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-24(6-2)12-14-9-8-10-16-18(14)19-15(13-26-4)20(22-11-17(19)23-16)28-21(25)27-7-3/h8-11,23H,5-7,12-13H2,1-4H3.
What are the key properties of [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate?
[5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate has a molecular weight of 385.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylaminomethyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate is sourced from PubChem (CID 70439880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).