(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one

C32H33N3O4 — CID 122600756

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OCCO)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C32H33N3O4/c36-13-14-39-28-8-4-7-23(16-28)19-35-27(15-22-5-2-1-3-6-22)20-34(21-31(35)37)32(38)30-18-26-17-25(24-9-10-24)11-12-29(26)33-30/h1-8,11-12,16-18,24,27,33,36H,9-10,13-15,19-21H2/t27-/m0/s1
InChIKeyUPSCDBIWGZLCGU-MHZLTWQESA-N
MW523.63 g/mol
LogP4.51
Rot. Bonds9

About (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one (PubChem CID 122600756) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
PubChem CID122600756
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OCCO)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C32H33N3O4/c36-13-14-39-28-8-4-7-23(16-28)19-35-27(15-22-5-2-1-3-6-22)20-34(21-31(35)37)32(38)30-18-26-17-25(24-9-10-24)11-12-29(26)33-30/h1-8,11-12,16-18,24,27,33,36H,9-10,13-15,19-21H2/t27-/m0/s1
InChIKeyUPSCDBIWGZLCGU-MHZLTWQESA-N
XLogP4.51
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one (CID 122600756) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one is O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OCCO)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one?
The InChIKey is UPSCDBIWGZLCGU-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33N3O4/c36-13-14-39-28-8-4-7-23(16-28)19-35-27(15-22-5-2-1-3-6-22)20-34(21-31(35)37)32(38)30-18-26-17-25(24-9-10-24)11-12-29(26)33-30/h1-8,11-12,16-18,24,27,33,36H,9-10,13-15,19-21H2/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one has a molecular weight of 523.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).