2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]

C26H26BrNO2S — CID 162726922

IUPAC2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]
SMILESO=S(=O)(c1ccc(Br)cc1)N1c2ccccc2C2(CCCCC2)C1Cc1ccccc1
InChIInChI=1S/C26H26BrNO2S/c27-21-13-15-22(16-14-21)31(29,30)28-24-12-6-5-11-23(24)26(17-7-2-8-18-26)25(28)19-20-9-3-1-4-10-20/h1,3-6,9-16,25H,2,7-8,17-19H2
InChIKeyGRSQKKSBBKDTNE-UHFFFAOYSA-N
MW496.47 g/mol
LogP6.47
Rot. Bonds4

About 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]

2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane] (PubChem CID 162726922) has the molecular formula C26H26BrNO2S and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane].

Molecular Properties

Compound Name2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]
PubChem CID162726922
Molecular FormulaC26H26BrNO2S
Molecular Weight496.47 g/mol
Exact Mass495.09
IUPAC Name2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]
SMILESO=S(=O)(c1ccc(Br)cc1)N1c2ccccc2C2(CCCCC2)C1Cc1ccccc1
InChIInChI=1S/C26H26BrNO2S/c27-21-13-15-22(16-14-21)31(29,30)28-24-12-6-5-11-23(24)26(17-7-2-8-18-26)25(28)19-20-9-3-1-4-10-20/h1,3-6,9-16,25H,2,7-8,17-19H2
InChIKeyGRSQKKSBBKDTNE-UHFFFAOYSA-N
XLogP6.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]?
The IUPAC name of 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane] (CID 162726922) is 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane].
What is the SMILES notation for 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]?
The canonical SMILES for 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane] is O=S(=O)(c1ccc(Br)cc1)N1c2ccccc2C2(CCCCC2)C1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]?
The InChIKey is GRSQKKSBBKDTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2S/c27-21-13-15-22(16-14-21)31(29,30)28-24-12-6-5-11-23(24)26(17-7-2-8-18-26)25(28)19-20-9-3-1-4-10-20/h1,3-6,9-16,25H,2,7-8,17-19H2.
What are the key properties of 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane]?
2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane] has a molecular weight of 496.47 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-bromophenyl)sulfonylspiro[2H-indole-3,1'-cyclohexane] is sourced from PubChem (CID 162726922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).