(6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one

C30H31N3O3 — CID 122600589

IUPAC(6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCC(C)Oc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc12
InChIInChI=1S/C30H31N3O3/c1-21(2)36-28-15-9-14-26-25(28)17-27(31-26)30(35)32-19-24(16-22-10-5-3-6-11-22)33(29(34)20-32)18-23-12-7-4-8-13-23/h3-15,17,21,24,31H,16,18-20H2,1-2H3/t24-/m0/s1
InChIKeyXFABBLNZELDQJP-DEOSSOPVSA-N
MW481.60 g/mol
LogP5.05
Rot. Bonds7

About (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600589) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600589
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name(6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCC(C)Oc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc12
InChIInChI=1S/C30H31N3O3/c1-21(2)36-28-15-9-14-26-25(28)17-27(31-26)30(35)32-19-24(16-22-10-5-3-6-11-22)33(29(34)20-32)18-23-12-7-4-8-13-23/h3-15,17,21,24,31H,16,18-20H2,1-2H3/t24-/m0/s1
InChIKeyXFABBLNZELDQJP-DEOSSOPVSA-N
XLogP5.05
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600589) is (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one is CC(C)Oc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc12.
What is the InChIKey of (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is XFABBLNZELDQJP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21(2)36-28-15-9-14-26-25(28)17-27(31-26)30(35)32-19-24(16-22-10-5-3-6-11-22)33(29(34)20-32)18-23-12-7-4-8-13-23/h3-15,17,21,24,31H,16,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 481.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,6-dibenzyl-4-(4-propan-2-yloxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).