(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C24H23N3O3S — CID 164610615

IUPAC(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIInChI=1S/C24H23N3O3S/c28-23(22-25-14-17(31-22)15-26-12-5-10-21(26)24(29)30)27-13-11-19-18(8-4-9-20(19)27)16-6-2-1-3-7-16/h1-4,6-9,14,21H,5,10-13,15H2,(H,29,30)/t21-/m0/s1
InChIKeyPDVMWERMKWNODJ-NRFANRHFSA-N
MW433.53 g/mol
LogP4.06
Rot. Bonds5

About (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 164610615) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID164610615
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIInChI=1S/C24H23N3O3S/c28-23(22-25-14-17(31-22)15-26-12-5-10-21(26)24(29)30)27-13-11-19-18(8-4-9-20(19)27)16-6-2-1-3-7-16/h1-4,6-9,14,21H,5,10-13,15H2,(H,29,30)/t21-/m0/s1
InChIKeyPDVMWERMKWNODJ-NRFANRHFSA-N
XLogP4.06
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 164610615) is (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1.
What is the InChIKey of (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PDVMWERMKWNODJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O3S/c28-23(22-25-14-17(31-22)15-26-12-5-10-21(26)24(29)30)27-13-11-19-18(8-4-9-20(19)27)16-6-2-1-3-7-16/h1-4,6-9,14,21H,5,10-13,15H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164610615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).