1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile

C16H11BrN2O2S — CID 86057348

IUPAC1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
SMILESN#Cc1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C16H11BrN2O2S/c17-10-16-14(11-18)13-8-4-5-9-15(13)19(16)22(20,21)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyHJVJPGYRNBFEEI-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.64
Rot. Bonds3

About 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile

1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile (PubChem CID 86057348) has the molecular formula C16H11BrN2O2S and a molecular weight of 375.25 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
PubChem CID86057348
Molecular FormulaC16H11BrN2O2S
Molecular Weight375.25 g/mol
Exact Mass373.97
IUPAC Name1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
SMILESN#Cc1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C16H11BrN2O2S/c17-10-16-14(11-18)13-8-4-5-9-15(13)19(16)22(20,21)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyHJVJPGYRNBFEEI-UHFFFAOYSA-N
XLogP3.64
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
CID 88904816
CID 88904816
3,5-bis(bromomethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carbonitrile
CID 11164880
1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
CID 25242898
1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile
CID 171616352
1-(benzenesulfonyl)-2-chloro-3-ethylindole
CID 14416105
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
1-(benzenesulfonyl)-3-chloroindole-2-carboxamide
CID 133055740

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile (CID 86057348) is 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile is N#Cc1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile?
The InChIKey is HJVJPGYRNBFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2S/c17-10-16-14(11-18)13-8-4-5-9-15(13)19(16)22(20,21)12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile?
1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile has a molecular weight of 375.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile is sourced from PubChem (CID 86057348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).