N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide

C21H22N4OS — CID 124627084

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
SMILESCSCC[C@@H](NC(=O)Cn1ccc2ccccc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4OS/c1-27-13-11-18(21-23-16-7-3-4-8-17(16)24-21)22-20(26)14-25-12-10-15-6-2-5-9-19(15)25/h2-10,12,18H,11,13-14H2,1H3,(H,22,26)(H,23,24)/t18-/m1/s1
InChIKeyHXEZCRJXJUOKTM-GOSISDBHSA-N
MW378.50 g/mol
LogP4.13
Rot. Bonds7

About N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide (PubChem CID 124627084) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
PubChem CID124627084
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide
SMILESCSCC[C@@H](NC(=O)Cn1ccc2ccccc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N4OS/c1-27-13-11-18(21-23-16-7-3-4-8-17(16)24-21)22-20(26)14-25-12-10-15-6-2-5-9-19(15)25/h2-10,12,18H,11,13-14H2,1H3,(H,22,26)(H,23,24)/t18-/m1/s1
InChIKeyHXEZCRJXJUOKTM-GOSISDBHSA-N
XLogP4.13
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(6-chloroindol-1-yl)acetamide
CID 118985744
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-indol-1-ylacetamide
CID 86207491
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 3901778
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
CID 86207006
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 110204544

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide (CID 124627084) is N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide is CSCC[C@@H](NC(=O)Cn1ccc2ccccc21)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide?
The InChIKey is HXEZCRJXJUOKTM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-27-13-11-18(21-23-16-7-3-4-8-17(16)24-21)22-20(26)14-25-12-10-15-6-2-5-9-19(15)25/h2-10,12,18H,11,13-14H2,1H3,(H,22,26)(H,23,24)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide has a molecular weight of 378.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-indol-1-ylacetamide is sourced from PubChem (CID 124627084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).