1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one

C14H15NO3 — CID 82497831

IUPAC1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one
SMILESCC(=O)Cc1c(C)n(C)c2cc3c(cc12)OCO3
InChIInChI=1S/C14H15NO3/c1-8(16)4-10-9(2)15(3)12-6-14-13(5-11(10)12)17-7-18-14/h5-6H,4,7H2,1-3H3
InChIKeyNFOKAGDLGLBEHS-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.35
Rot. Bonds2

About 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one

1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one (PubChem CID 82497831) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one.

Molecular Properties

Compound Name1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one
PubChem CID82497831
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one
SMILESCC(=O)Cc1c(C)n(C)c2cc3c(cc12)OCO3
InChIInChI=1S/C14H15NO3/c1-8(16)4-10-9(2)15(3)12-6-14-13(5-11(10)12)17-7-18-14/h5-6H,4,7H2,1-3H3
InChIKeyNFOKAGDLGLBEHS-UHFFFAOYSA-N
XLogP2.35
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)ethanone
CID 11171971
1-(5-methyl-[1,3]dioxolo[4,5-f]indol-6-yl)ethanone
CID 11229685
1-(7-methyl-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)propan-2-one
CID 82497834
2-(5-bromo-1,2-dimethylindol-3-yl)acetamide
CID 82502196
2-(1,2,6-trimethylindol-3-yl)acetic acid
CID 82493301
4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
CID 82502307
1-(5,7-dimethoxy-1,2-dimethylindol-3-yl)propan-2-one
CID 82500836
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid
CID 83984399
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one?
The IUPAC name of 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one (CID 82497831) is 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one.
What is the SMILES notation for 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one?
The canonical SMILES for 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one is CC(=O)Cc1c(C)n(C)c2cc3c(cc12)OCO3.
What is the InChIKey of 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one?
The InChIKey is NFOKAGDLGLBEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8(16)4-10-9(2)15(3)12-6-14-13(5-11(10)12)17-7-18-14/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one?
1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one has a molecular weight of 245.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-[1,3]dioxolo[4,5-f]indol-7-yl)propan-2-one is sourced from PubChem (CID 82497831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).