[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

C22H24N4O3S — CID 25388577

IUPAC[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@@H]1Cc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H24N4O3S/c1-14-12-16-13-15(9-10-19(16)26(14)30(2,28)29)22(27)25-11-5-8-20(25)21-23-17-6-3-4-7-18(17)24-21/h3-4,6-7,9-10,13-14,20H,5,8,11-12H2,1-2H3,(H,23,24)/t14-,20+/m1/s1
InChIKeyQOSDZMXCZFBCHL-VLIAUNLRSA-N
MW424.53 g/mol
LogP3.25
Rot. Bonds3

About [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 25388577) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
PubChem CID25388577
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@@H]1Cc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H24N4O3S/c1-14-12-16-13-15(9-10-19(16)26(14)30(2,28)29)22(27)25-11-5-8-20(25)21-23-17-6-3-4-7-18(17)24-21/h3-4,6-7,9-10,13-14,20H,5,8,11-12H2,1-2H3,(H,23,24)/t14-,20+/m1/s1
InChIKeyQOSDZMXCZFBCHL-VLIAUNLRSA-N
XLogP3.25
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 38607119
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
(2R)-N-(1H-benzimidazol-2-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 27649592
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (CID 25388577) is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is C[C@@H]1Cc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The InChIKey is QOSDZMXCZFBCHL-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-12-16-13-15(9-10-19(16)26(14)30(2,28)29)22(27)25-11-5-8-20(25)21-23-17-6-3-4-7-18(17)24-21/h3-4,6-7,9-10,13-14,20H,5,8,11-12H2,1-2H3,(H,23,24)/t14-,20+/m1/s1.
What are the key properties of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 424.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 25388577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).