[1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine

C16H15BrN2O3S — CID 25118042

IUPAC[1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine
SMILESCOc1cc(Br)ccc1S(=O)(=O)n1cc(CN)c2ccccc21
InChIInChI=1S/C16H15BrN2O3S/c1-22-15-8-12(17)6-7-16(15)23(20,21)19-10-11(9-18)13-4-2-3-5-14(13)19/h2-8,10H,9,18H2,1H3
InChIKeyOEWAIWTUADHGOZ-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.11
Rot. Bonds4

About [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine

[1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine (PubChem CID 25118042) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine
PubChem CID25118042
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name[1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine
SMILESCOc1cc(Br)ccc1S(=O)(=O)n1cc(CN)c2ccccc21
InChIInChI=1S/C16H15BrN2O3S/c1-22-15-8-12(17)6-7-16(15)23(20,21)19-10-11(9-18)13-4-2-3-5-14(13)19/h2-8,10H,9,18H2,1H3
InChIKeyOEWAIWTUADHGOZ-UHFFFAOYSA-N
XLogP3.11
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine?
The IUPAC name of [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine (CID 25118042) is [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine?
The canonical SMILES for [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine is COc1cc(Br)ccc1S(=O)(=O)n1cc(CN)c2ccccc21.
What is the InChIKey of [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine?
The InChIKey is OEWAIWTUADHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-22-15-8-12(17)6-7-16(15)23(20,21)19-10-11(9-18)13-4-2-3-5-14(13)19/h2-8,10H,9,18H2,1H3.
What are the key properties of [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine?
[1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine has a molecular weight of 395.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-methoxyphenyl)sulfonylindol-3-yl]methanamine is sourced from PubChem (CID 25118042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).