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

C33H33N3O2 — CID 122600454

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(C3CC3)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C33H33N3O2/c37-32-21-35(33(38)31-18-28-17-27(25-11-12-25)13-14-30(28)34-31)20-29(16-22-5-2-1-3-6-22)36(32)19-23-7-4-8-26(15-23)24-9-10-24/h1-8,13-15,17-18,24-25,29,34H,9-12,16,19-21H2/t29-/m0/s1
InChIKeyVPJYNNRLWIYYRE-LJAQVGFWSA-N
MW503.65 g/mol
LogP6.02
Rot. Bonds7

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

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one (PubChem CID 122600454) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one
PubChem CID122600454
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(C3CC3)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C33H33N3O2/c37-32-21-35(33(38)31-18-28-17-27(25-11-12-25)13-14-30(28)34-31)20-29(16-22-5-2-1-3-6-22)36(32)19-23-7-4-8-26(15-23)24-9-10-24/h1-8,13-15,17-18,24-25,29,34H,9-12,16,19-21H2/t29-/m0/s1
InChIKeyVPJYNNRLWIYYRE-LJAQVGFWSA-N
XLogP6.02
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Echinulin
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[3H]Devazepide
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CID 447767
3-(5-{[4-(Aminomethyl)piperidin-1-YL]methyl}-1H-indol-2-YL)quinolin-2(1H)-one
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CID 821483

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one (CID 122600454) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one is O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(C3CC3)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one?
The InChIKey is VPJYNNRLWIYYRE-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33N3O2/c37-32-21-35(33(38)31-18-28-17-27(25-11-12-25)13-14-30(28)34-31)20-29(16-22-5-2-1-3-6-22)36(32)19-23-7-4-8-26(15-23)24-9-10-24/h1-8,13-15,17-18,24-25,29,34H,9-12,16,19-21H2/t29-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one has a molecular weight of 503.65 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-cyclopropylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).