[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate

C21H18N2O5 — CID 57002884

IUPAC[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1[nH]c2c3ccccc3n(C)c2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O5/c1-3-25-21(24)28-20-17(12-8-9-15-16(10-12)27-11-26-15)19-18(22-20)13-6-4-5-7-14(13)23(19)2/h4-10,22H,3,11H2,1-2H3
InChIKeyQODAIPJEPNHHFT-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.59
Rot. Bonds3

About [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate

[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate (PubChem CID 57002884) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate
PubChem CID57002884
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1[nH]c2c3ccccc3n(C)c2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O5/c1-3-25-21(24)28-20-17(12-8-9-15-16(10-12)27-11-26-15)19-18(22-20)13-6-4-5-7-14(13)23(19)2/h4-10,22H,3,11H2,1-2H3
InChIKeyQODAIPJEPNHHFT-UHFFFAOYSA-N
XLogP4.59
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate (CID 57002884) is [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate is CCOC(=O)Oc1[nH]c2c3ccccc3n(C)c2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate?
The InChIKey is QODAIPJEPNHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-3-25-21(24)28-20-17(12-8-9-15-16(10-12)27-11-26-15)19-18(22-20)13-6-4-5-7-14(13)23(19)2/h4-10,22H,3,11H2,1-2H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate?
[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate has a molecular weight of 378.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate is sourced from PubChem (CID 57002884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).