1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]

C20H21ClN4O2S — CID 10070563

IUPAC1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]
SMILESCS(=O)(=O)N1CC2(CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C20H21ClN4O2S/c1-28(26,27)25-13-20(15-4-2-3-5-18(15)25)8-10-24(11-9-20)19-22-16-7-6-14(21)12-17(16)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyZBWVKSIGXFSIPR-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.53
Rot. Bonds2

About 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]

1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine] (PubChem CID 10070563) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]
PubChem CID10070563
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]
SMILESCS(=O)(=O)N1CC2(CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C20H21ClN4O2S/c1-28(26,27)25-13-20(15-4-2-3-5-18(15)25)8-10-24(11-9-20)19-22-16-7-6-14(21)12-17(16)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyZBWVKSIGXFSIPR-UHFFFAOYSA-N
XLogP3.53
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine] (CID 10070563) is 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine] is CS(=O)(=O)N1CC2(CCN(c3nc4ccc(Cl)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]?
The InChIKey is ZBWVKSIGXFSIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-28(26,27)25-13-20(15-4-2-3-5-18(15)25)8-10-24(11-9-20)19-22-16-7-6-14(21)12-17(16)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23).
What are the key properties of 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]?
1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine] has a molecular weight of 416.93 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-chloro-1H-benzimidazol-2-yl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 10070563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).