1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione

C19H17NO3 — CID 90354806

IUPAC1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H17NO3/c1-23-19-5-3-2-4-15(19)18(22)9-8-17(21)14-6-7-16-13(12-14)10-11-20-16/h2-7,10-12,20H,8-9H2,1H3
InChIKeyYQQDOYXCLLNSKI-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.02
Rot. Bonds6

About 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione

1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 90354806) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID90354806
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H17NO3/c1-23-19-5-3-2-4-15(19)18(22)9-8-17(21)14-6-7-16-13(12-14)10-11-20-16/h2-7,10-12,20H,8-9H2,1H3
InChIKeyYQQDOYXCLLNSKI-UHFFFAOYSA-N
XLogP4.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione (CID 90354806) is 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is YQQDOYXCLLNSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-19-5-3-2-4-15(19)18(22)9-8-17(21)14-6-7-16-13(12-14)10-11-20-16/h2-7,10-12,20H,8-9H2,1H3.
What are the key properties of 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 307.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 90354806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).