2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate

C17H16BrN3O4S — CID 175317176

IUPAC2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate
SMILESNC(=O)OCCc1cn(S(=O)(=O)c2cccnc2)c2cc(CBr)ccc12
InChIInChI=1S/C17H16BrN3O4S/c18-9-12-3-4-15-13(5-7-25-17(19)22)11-21(16(15)8-12)26(23,24)14-2-1-6-20-10-14/h1-4,6,8,10-11H,5,7,9H2,(H2,19,22)
InChIKeyKATHSJXVZKKHOO-UHFFFAOYSA-N
MW438.30 g/mol
LogP2.81
Rot. Bonds6

About 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate

2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate (PubChem CID 175317176) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate
PubChem CID175317176
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate
SMILESNC(=O)OCCc1cn(S(=O)(=O)c2cccnc2)c2cc(CBr)ccc12
InChIInChI=1S/C17H16BrN3O4S/c18-9-12-3-4-15-13(5-7-25-17(19)22)11-21(16(15)8-12)26(23,24)14-2-1-6-20-10-14/h1-4,6,8,10-11H,5,7,9H2,(H2,19,22)
InChIKeyKATHSJXVZKKHOO-UHFFFAOYSA-N
XLogP2.81
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(bromomethyl)-3-methyl-1-pyridin-3-ylsulfonylindole
CID 174792264
2-[1-(3-methoxyphenyl)sulfonylpyrrolo[2,3-c]pyridin-3-yl]ethyl carbamate
CID 69182901
[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl N-methylcarbamate
CID 134346738
methyl N-[[6-(hydroxymethyl)-1-pyridin-3-ylsulfonylindol-3-yl]methyl]carbamate
CID 174792232
4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline
CID 161364995
3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindol-6-amine;hydrochloride
CID 142724812
3-(5-pyridin-3-ylsulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl)propanoic acid
CID 58837923
N-[(4-methoxyphenyl)methyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindol-6-amine
CID 174792289
3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylic acid
CID 134346877
(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924992
6-(6-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylindole-3-carboxylic acid
CID 134346754
2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline
CID 141441903

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate?
The IUPAC name of 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate (CID 175317176) is 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate.
What is the SMILES notation for 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate?
The canonical SMILES for 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate is NC(=O)OCCc1cn(S(=O)(=O)c2cccnc2)c2cc(CBr)ccc12.
What is the InChIKey of 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate?
The InChIKey is KATHSJXVZKKHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c18-9-12-3-4-15-13(5-7-25-17(19)22)11-21(16(15)8-12)26(23,24)14-2-1-6-20-10-14/h1-4,6,8,10-11H,5,7,9H2,(H2,19,22).
What are the key properties of 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate?
2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate has a molecular weight of 438.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-1-pyridin-3-ylsulfonylindol-3-yl]ethyl carbamate is sourced from PubChem (CID 175317176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).