(3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium

C21H24N3O2S+ — CID 2315668

IUPAC(3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium
SMILESO=S(=O)(c1cccc(C2=[NH+][C@H]3CCCC[C@H]3N2)c1)N1CCc2ccccc21
InChIInChI=1S/C21H23N3O2S/c25-27(26,24-13-12-15-6-1-4-11-20(15)24)17-8-5-7-16(14-17)21-22-18-9-2-3-10-19(18)23-21/h1,4-8,11,14,18-19H,2-3,9-10,12-13H2,(H,22,23)/p+1/t18-,19+
InChIKeyFBKLIRBXDODHCA-KDURUIRLSA-O
MW382.51 g/mol
LogP1.18
Rot. Bonds3

About (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium

(3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium (PubChem CID 2315668) has the molecular formula C21H24N3O2S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name(3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium
PubChem CID2315668
Molecular FormulaC21H24N3O2S+
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name(3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium
SMILESO=S(=O)(c1cccc(C2=[NH+][C@H]3CCCC[C@H]3N2)c1)N1CCc2ccccc21
InChIInChI=1S/C21H23N3O2S/c25-27(26,24-13-12-15-6-1-4-11-20(15)24)17-8-5-7-16(14-17)21-22-18-9-2-3-10-19(18)23-21/h1,4-8,11,14,18-19H,2-3,9-10,12-13H2,(H,22,23)/p+1/t18-,19+
InChIKeyFBKLIRBXDODHCA-KDURUIRLSA-O
XLogP1.18
TPSA63.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 43811959
1-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
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1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzenesulfonamide
CID 31064364
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
1-(4-cyclohexylphenyl)sulfonyl-2,3-dihydroindole
CID 893382
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
N-cyclopentyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-propan-2-ylbenzamide
CID 56517187
6-(2,3-dihydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydroquinoline
CID 22692421
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2433897
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium?
The IUPAC name of (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium (CID 2315668) is (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium.
What is the SMILES notation for (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium?
The canonical SMILES for (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium is O=S(=O)(c1cccc(C2=[NH+][C@H]3CCCC[C@H]3N2)c1)N1CCc2ccccc21.
What is the InChIKey of (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium?
The InChIKey is FBKLIRBXDODHCA-KDURUIRLSA-O. The full InChI is InChI=1S/C21H23N3O2S/c25-27(26,24-13-12-15-6-1-4-11-20(15)24)17-8-5-7-16(14-17)21-22-18-9-2-3-10-19(18)23-21/h1,4-8,11,14,18-19H,2-3,9-10,12-13H2,(H,22,23)/p+1/t18-,19+.
What are the key properties of (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium?
(3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium has a molecular weight of 382.51 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-3-ium is sourced from PubChem (CID 2315668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).