1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone

C15H11Br2NOS — CID 63565804

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone
SMILESCc1cn(CC(=O)c2cc(Br)sc2Br)c2ccccc12
InChIInChI=1S/C15H11Br2NOS/c1-9-7-18(12-5-3-2-4-10(9)12)8-13(19)11-6-14(16)20-15(11)17/h2-7H,8H2,1H3
InChIKeyQWQRMEMPAFZJDH-UHFFFAOYSA-N
MW413.13 g/mol
LogP5.42
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone (PubChem CID 63565804) has the molecular formula C15H11Br2NOS and a molecular weight of 413.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone
PubChem CID63565804
Molecular FormulaC15H11Br2NOS
Molecular Weight413.13 g/mol
Exact Mass410.89
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone
SMILESCc1cn(CC(=O)c2cc(Br)sc2Br)c2ccccc12
InChIInChI=1S/C15H11Br2NOS/c1-9-7-18(12-5-3-2-4-10(9)12)8-13(19)11-6-14(16)20-15(11)17/h2-7H,8H2,1H3
InChIKeyQWQRMEMPAFZJDH-UHFFFAOYSA-N
XLogP5.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.13
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone (CID 63565804) is 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone is Cc1cn(CC(=O)c2cc(Br)sc2Br)c2ccccc12.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone?
The InChIKey is QWQRMEMPAFZJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NOS/c1-9-7-18(12-5-3-2-4-10(9)12)8-13(19)11-6-14(16)20-15(11)17/h2-7H,8H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone has a molecular weight of 413.13 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone is sourced from PubChem (CID 63565804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).