1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one

C17H21NO3 — CID 165377814

IUPAC1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one
SMILESCOc1ccn2c(C(=O)CC(C)(C)C)cc(C(C)=O)c2c1
InChIInChI=1S/C17H21NO3/c1-11(19)13-9-15(16(20)10-17(2,3)4)18-7-6-12(21-5)8-14(13)18/h6-9H,10H2,1-5H3
InChIKeyLMNYHEMMQDZFBV-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.77
Rot. Bonds4

About 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one

1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one (PubChem CID 165377814) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one
PubChem CID165377814
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one
SMILESCOc1ccn2c(C(=O)CC(C)(C)C)cc(C(C)=O)c2c1
InChIInChI=1S/C17H21NO3/c1-11(19)13-9-15(16(20)10-17(2,3)4)18-7-6-12(21-5)8-14(13)18/h6-9H,10H2,1-5H3
InChIKeyLMNYHEMMQDZFBV-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043147
1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone
CID 51056112
N-[2-(7-methoxyindolizin-1-yl)-2-oxoethyl]acetamide
CID 169203013
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
CID 117098652
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
3-acetyl-N-[2-fluoro-3-(5-methylfuran-2-yl)phenyl]-7-methoxyindolizine-1-carboxamide
CID 154631589
methyl 3-(2,4-dimethoxybenzoyl)-7-methylindolizine-1-carboxylate
CID 3309986
1-[1-(3-methoxyphenyl)indolizin-3-yl]ethanone
CID 127026628
1-bromo-7-methoxyimidazo[1,5-a]pyridine-3-carboxylic acid
CID 117254464
1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 146006763
1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one
CID 70513186

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one (CID 165377814) is 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one is COc1ccn2c(C(=O)CC(C)(C)C)cc(C(C)=O)c2c1.
What is the InChIKey of 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one?
The InChIKey is LMNYHEMMQDZFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(19)13-9-15(16(20)10-17(2,3)4)18-7-6-12(21-5)8-14(13)18/h6-9H,10H2,1-5H3.
What are the key properties of 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one?
1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-7-methoxyindolizin-3-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 165377814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).