5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile

C22H21N3O3S — CID 78894785

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
SMILESCn1c(C(C#N)C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)nc2ccccc21
InChIInChI=1S/C22H21N3O3S/c1-25-20-8-3-2-7-19(20)24-22(25)18(14-23)21(26)11-12-29(27,28)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13,18H,4-6,11-12H2,1H3
InChIKeyGKRAPUSZMJFCHC-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.10
Rot. Bonds6

About 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile

5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile (PubChem CID 78894785) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
PubChem CID78894785
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
SMILESCn1c(C(C#N)C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)nc2ccccc21
InChIInChI=1S/C22H21N3O3S/c1-25-20-8-3-2-7-19(20)24-22(25)18(14-23)21(26)11-12-29(27,28)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13,18H,4-6,11-12H2,1H3
InChIKeyGKRAPUSZMJFCHC-UHFFFAOYSA-N
XLogP3.10
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile (CID 78894785) is 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile is Cn1c(C(C#N)C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)nc2ccccc21.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
The InChIKey is GKRAPUSZMJFCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-25-20-8-3-2-7-19(20)24-22(25)18(14-23)21(26)11-12-29(27,28)17-10-9-15-5-4-6-16(15)13-17/h2-3,7-10,13,18H,4-6,11-12H2,1H3.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile has a molecular weight of 407.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile is sourced from PubChem (CID 78894785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).