4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one

C15H17NO3 — CID 117098652

IUPAC4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
SMILESCOc1ccc2c(c1)c(C(C)=O)cn2CCC(C)=O
InChIInChI=1S/C15H17NO3/c1-10(17)6-7-16-9-14(11(2)18)13-8-12(19-3)4-5-15(13)16/h4-5,8-9H,6-7H2,1-3H3
InChIKeyNTPAYIAFIVZANC-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.83
Rot. Bonds5

About 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one

4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one (PubChem CID 117098652) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
PubChem CID117098652
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
SMILESCOc1ccc2c(c1)c(C(C)=O)cn2CCC(C)=O
InChIInChI=1S/C15H17NO3/c1-10(17)6-7-16-9-14(11(2)18)13-8-12(19-3)4-5-15(13)16/h4-5,8-9H,6-7H2,1-3H3
InChIKeyNTPAYIAFIVZANC-UHFFFAOYSA-N
XLogP2.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one?
The IUPAC name of 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one (CID 117098652) is 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one?
The canonical SMILES for 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one is COc1ccc2c(c1)c(C(C)=O)cn2CCC(C)=O.
What is the InChIKey of 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one?
The InChIKey is NTPAYIAFIVZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(17)6-7-16-9-14(11(2)18)13-8-12(19-3)4-5-15(13)16/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one?
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one is sourced from PubChem (CID 117098652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).