[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

C25H24N2O6 — CID 67871441

IUPAC[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
SMILESCOCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccccc4C(C)=O)cc3c12
InChIInChI=1S/C25H24N2O6/c1-14(2)31-25(29)33-24-19(13-30-4)23-18-11-16(9-10-20(18)27-21(23)12-26-24)32-22-8-6-5-7-17(22)15(3)28/h5-12,14,27H,13H2,1-4H3
InChIKeyBYPFPBSLZNXAJM-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.78
Rot. Bonds7

About [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate

[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (PubChem CID 67871441) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
PubChem CID67871441
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate
SMILESCOCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccccc4C(C)=O)cc3c12
InChIInChI=1S/C25H24N2O6/c1-14(2)31-25(29)33-24-19(13-30-4)23-18-11-16(9-10-20(18)27-21(23)12-26-24)32-22-8-6-5-7-17(22)15(3)28/h5-12,14,27H,13H2,1-4H3
InChIKeyBYPFPBSLZNXAJM-UHFFFAOYSA-N
XLogP5.78
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The IUPAC name of [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate (CID 67871441) is [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The canonical SMILES for [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is COCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccccc4C(C)=O)cc3c12.
What is the InChIKey of [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
The InChIKey is BYPFPBSLZNXAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14(2)31-25(29)33-24-19(13-30-4)23-18-11-16(9-10-20(18)27-21(23)12-26-24)32-22-8-6-5-7-17(22)15(3)28/h5-12,14,27H,13H2,1-4H3.
What are the key properties of [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate?
[6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate has a molecular weight of 448.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-acetylphenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 67871441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).