1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone

C26H25N3OS — CID 25424204

IUPAC1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CCc1ccccc1
InChIInChI=1S/C26H25N3OS/c1-19-17-21-11-5-7-13-23(21)29(19)25(30)18-31-26-27-22-12-6-8-14-24(22)28(26)16-15-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3/t19-/m0/s1
InChIKeyAIDSZGWOPQJTKW-IBGZPJMESA-N
MW427.57 g/mol
LogP5.35
Rot. Bonds6

About 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 25424204) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID25424204
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CCc1ccccc1
InChIInChI=1S/C26H25N3OS/c1-19-17-21-11-5-7-13-23(21)29(19)25(30)18-31-26-27-22-12-6-8-14-24(22)28(26)16-15-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3/t19-/m0/s1
InChIKeyAIDSZGWOPQJTKW-IBGZPJMESA-N
XLogP5.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 51686464
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]ethanone
CID 1440597
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
3-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5040755
3-(3-hydroxypropyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42982420
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25423779
3-(furan-2-ylmethyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4780529
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3306963
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
CID 5149446
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone (CID 25424204) is 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone is C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is AIDSZGWOPQJTKW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N3OS/c1-19-17-21-11-5-7-13-23(21)29(19)25(30)18-31-26-27-22-12-6-8-14-24(22)28(26)16-15-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 427.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 25424204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).