1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole

C13H19ClN2O2S — CID 82753035

IUPAC1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(c1c[nH]c(CCl)c1)N1CCC2CCCCC21
InChIInChI=1S/C13H19ClN2O2S/c14-8-11-7-12(9-15-11)19(17,18)16-6-5-10-3-1-2-4-13(10)16/h7,9-10,13,15H,1-6,8H2
InChIKeyGLUHMCJMDPCYKQ-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.71
Rot. Bonds3

About 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole

1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82753035) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82753035
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(c1c[nH]c(CCl)c1)N1CCC2CCCCC21
InChIInChI=1S/C13H19ClN2O2S/c14-8-11-7-12(9-15-11)19(17,18)16-6-5-10-3-1-2-4-13(10)16/h7,9-10,13,15H,1-6,8H2
InChIKeyGLUHMCJMDPCYKQ-UHFFFAOYSA-N
XLogP2.71
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
CID 102969072
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine
CID 66376586
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenol
CID 82751077
2-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 82752347
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-1H-pyrrol-2-yl]methanol
CID 113336351
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1-methylpyrrole-2-carboxylic acid
CID 82752043
1-(3-chlorophenyl)sulfonyl-2-cyclobutylpyrrolidine
CID 110871963
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82753035) is 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole is O=S(=O)(c1c[nH]c(CCl)c1)N1CCC2CCCCC21.
What is the InChIKey of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is GLUHMCJMDPCYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c14-8-11-7-12(9-15-11)19(17,18)16-6-5-10-3-1-2-4-13(10)16/h7,9-10,13,15H,1-6,8H2.
What are the key properties of 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 302.83 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82753035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).