(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid

C17H22N2O5S — CID 125148756

IUPAC(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)N3CC[C@](C)(C(=O)O)C3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C17H22N2O5S/c1-11-8-13-9-12(4-5-14(13)19(11)25(3,23)24)15(20)18-7-6-17(2,10-18)16(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,22)/t11-,17+/m1/s1
InChIKeyKPMDLEXSVCBWJT-DIFFPNOSSA-N
MW366.44 g/mol
LogP1.33
Rot. Bonds3

About (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 125148756) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID125148756
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1Cc2cc(C(=O)N3CC[C@](C)(C(=O)O)C3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C17H22N2O5S/c1-11-8-13-9-12(4-5-14(13)19(11)25(3,23)24)15(20)18-7-6-17(2,10-18)16(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,22)/t11-,17+/m1/s1
InChIKeyKPMDLEXSVCBWJT-DIFFPNOSSA-N
XLogP1.33
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 129491377
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42001064
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125132542

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 125148756) is (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid is C[C@@H]1Cc2cc(C(=O)N3CC[C@](C)(C(=O)O)C3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KPMDLEXSVCBWJT-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11-8-13-9-12(4-5-14(13)19(11)25(3,23)24)15(20)18-7-6-17(2,10-18)16(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,22)/t11-,17+/m1/s1.
What are the key properties of (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).