[4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

C22H28N2O5 — CID 67939181

IUPAC[4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
SMILESCCCOC(C)c1cccc2[nH]c3cnc(OC(=O)OC(C)C)c(COC)c3c12
InChIInChI=1S/C22H28N2O5/c1-6-10-27-14(4)15-8-7-9-17-19(15)20-16(12-26-5)21(23-11-18(20)24-17)29-22(25)28-13(2)3/h7-9,11,13-14,24H,6,10,12H2,1-5H3
InChIKeyGEBLZHAPZWYNAK-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.27
Rot. Bonds8

About [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

[4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (PubChem CID 67939181) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
PubChem CID67939181
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
SMILESCCCOC(C)c1cccc2[nH]c3cnc(OC(=O)OC(C)C)c(COC)c3c12
InChIInChI=1S/C22H28N2O5/c1-6-10-27-14(4)15-8-7-9-17-19(15)20-16(12-26-5)21(23-11-18(20)24-17)29-22(25)28-13(2)3/h7-9,11,13-14,24H,6,10,12H2,1-5H3
InChIKeyGEBLZHAPZWYNAK-UHFFFAOYSA-N
XLogP5.27
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The IUPAC name of [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (CID 67939181) is [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The canonical SMILES for [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is CCCOC(C)c1cccc2[nH]c3cnc(OC(=O)OC(C)C)c(COC)c3c12.
What is the InChIKey of [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The InChIKey is GEBLZHAPZWYNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-10-27-14(4)15-8-7-9-17-19(15)20-16(12-26-5)21(23-11-18(20)24-17)29-22(25)28-13(2)3/h7-9,11,13-14,24H,6,10,12H2,1-5H3.
What are the key properties of [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
[4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate has a molecular weight of 400.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-5-(1-propoxyethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 67939181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).