4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one

C27H27N3O3S — CID 22864565

IUPAC4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one
SMILESO=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H27N3O3S/c31-24(14-6-10-19-8-2-1-3-9-19)30-21-12-5-4-11-20(21)18-23(30)27(33)29-16-7-13-22(29)25(32)26-28-15-17-34-26/h1-5,8-9,11-12,15,17,22-23H,6-7,10,13-14,16,18H2/t22-,23-/m0/s1
InChIKeyZWNLMIKCYSVPIR-GOTSBHOMSA-N
MW473.60 g/mol
LogP4.30
Rot. Bonds7

About 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 22864565) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID22864565
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one
SMILESO=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H27N3O3S/c31-24(14-6-10-19-8-2-1-3-9-19)30-21-12-5-4-11-20(21)18-23(30)27(33)29-16-7-13-22(29)25(32)26-28-15-17-34-26/h1-5,8-9,11-12,15,17,22-23H,6-7,10,13-14,16,18H2/t22-,23-/m0/s1
InChIKeyZWNLMIKCYSVPIR-GOTSBHOMSA-N
XLogP4.30
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one (CID 22864565) is 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one is O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCCc1ccccc1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is ZWNLMIKCYSVPIR-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-24(14-6-10-19-8-2-1-3-9-19)30-21-12-5-4-11-20(21)18-23(30)27(33)29-16-7-13-22(29)25(32)26-28-15-17-34-26/h1-5,8-9,11-12,15,17,22-23H,6-7,10,13-14,16,18H2/t22-,23-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 473.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 22864565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).