1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole

C16H14BrNO3S — CID 67280780

IUPAC1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
SMILESCOCc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO3S/c1-21-11-15-16(17)13-9-5-6-10-14(13)18(15)22(19,20)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyBHKHYGVJXHWYFM-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.79
Rot. Bonds4

About 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole

1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole (PubChem CID 67280780) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
PubChem CID67280780
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
SMILESCOCc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO3S/c1-21-11-15-16(17)13-9-5-6-10-14(13)18(15)22(19,20)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyBHKHYGVJXHWYFM-UHFFFAOYSA-N
XLogP3.79
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole (CID 67280780) is 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole is COCc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole?
The InChIKey is BHKHYGVJXHWYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-21-11-15-16(17)13-9-5-6-10-14(13)18(15)22(19,20)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole?
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole has a molecular weight of 380.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole is sourced from PubChem (CID 67280780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).