4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one

C20H28N2O2 — CID 112540873

IUPAC4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one
SMILESCC(=O)CCc1cn(C)c2cc3c(cc12)CN(CCOC(C)C)C3
InChIInChI=1S/C20H28N2O2/c1-14(2)24-8-7-22-12-17-9-19-16(6-5-15(3)23)11-21(4)20(19)10-18(17)13-22/h9-11,14H,5-8,12-13H2,1-4H3
InChIKeyLIHAUUXXAZVIHG-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.44
Rot. Bonds7

About 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one

4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one (PubChem CID 112540873) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one
PubChem CID112540873
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one
SMILESCC(=O)CCc1cn(C)c2cc3c(cc12)CN(CCOC(C)C)C3
InChIInChI=1S/C20H28N2O2/c1-14(2)24-8-7-22-12-17-9-19-16(6-5-15(3)23)11-21(4)20(19)10-18(17)13-22/h9-11,14H,5-8,12-13H2,1-4H3
InChIKeyLIHAUUXXAZVIHG-UHFFFAOYSA-N
XLogP3.44
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one?
The IUPAC name of 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one (CID 112540873) is 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one?
The canonical SMILES for 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one is CC(=O)CCc1cn(C)c2cc3c(cc12)CN(CCOC(C)C)C3.
What is the InChIKey of 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one?
The InChIKey is LIHAUUXXAZVIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14(2)24-8-7-22-12-17-9-19-16(6-5-15(3)23)11-21(4)20(19)10-18(17)13-22/h9-11,14H,5-8,12-13H2,1-4H3.
What are the key properties of 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one?
4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-6-(2-propan-2-yloxyethyl)-5,7-dihydropyrrolo[3,4-f]indol-3-yl]butan-2-one is sourced from PubChem (CID 112540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).