1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate

C18H18BrNO4S — CID 143275089

IUPAC1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
SMILESCCOC=O.Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12BrNO2S.C3H6O2/c1-11-15(16)13-9-5-6-10-14(13)17(11)20(18,19)12-7-3-2-4-8-12;1-2-5-3-4/h2-10H,1H3;3H,2H2,1H3
InChIKeyZNBGMPZIPDNFLT-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.13
Rot. Bonds4

About 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate

1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate (PubChem CID 143275089) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
PubChem CID143275089
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
SMILESCCOC=O.Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12BrNO2S.C3H6O2/c1-11-15(16)13-9-5-6-10-14(13)17(11)20(18,19)12-7-3-2-4-8-12;1-2-5-3-4/h2-10H,1H3;3H,2H2,1H3
InChIKeyZNBGMPZIPDNFLT-UHFFFAOYSA-N
XLogP4.13
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate (CID 143275089) is 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate is CCOC=O.Cc1c(Br)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate?
The InChIKey is ZNBGMPZIPDNFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S.C3H6O2/c1-11-15(16)13-9-5-6-10-14(13)17(11)20(18,19)12-7-3-2-4-8-12;1-2-5-3-4/h2-10H,1H3;3H,2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate?
1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate has a molecular weight of 424.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate is sourced from PubChem (CID 143275089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).