N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C20H22N4O3S — CID 46971928

IUPACN-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCc1[nH]c2ccc(CNS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)cc2c1C
InChIInChI=1S/C20H22N4O3S/c1-12-13(2)22-17-7-5-14(9-16(12)17)11-21-28(26,27)15-6-8-18-19(10-15)24(4)20(25)23(18)3/h5-10,21-22H,11H2,1-4H3
InChIKeyURXKBGNRYYUHJZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.45
Rot. Bonds4

About N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 46971928) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID46971928
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCc1[nH]c2ccc(CNS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)cc2c1C
InChIInChI=1S/C20H22N4O3S/c1-12-13(2)22-17-7-5-14(9-16(12)17)11-21-28(26,27)15-6-8-18-19(10-15)24(4)20(25)23(18)3/h5-10,21-22H,11H2,1-4H3
InChIKeyURXKBGNRYYUHJZ-UHFFFAOYSA-N
XLogP2.45
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-fluorobenzenesulfonamide
CID 110785413
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
CID 49456162
N-[(1,2-dimethylindol-5-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110427929
1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
N-[(1,2-dimethylindol-5-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110427909
(2S,6S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2,6-dimethylmorpholine-4-sulfonamide
CID 52527539
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
N-[2-[4-(dimethylamino)phenyl]ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 52858164
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 154763658
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548582
N-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110779641

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 46971928) is N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cc1[nH]c2ccc(CNS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)cc2c1C.
What is the InChIKey of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is URXKBGNRYYUHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-13(2)22-17-7-5-14(9-16(12)17)11-21-28(26,27)15-6-8-18-19(10-15)24(4)20(25)23(18)3/h5-10,21-22H,11H2,1-4H3.
What are the key properties of N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 46971928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).