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

C31H31F2N3O3 — CID 122600553

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCC(C)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H31F2N3O3/c1-20(2)23-11-12-27-24(15-23)16-28(34-27)30(38)35-18-25(13-21-7-4-3-5-8-21)36(29(37)19-35)17-22-9-6-10-26(14-22)39-31(32)33/h3-12,14-16,20,25,31,34H,13,17-19H2,1-2H3/t25-/m0/s1
InChIKeyJVQJCJLOKCHVHF-VWLOTQADSA-N
MW531.60 g/mol
LogP5.99
Rot. Bonds8

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

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600553) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600553
Molecular FormulaC31H31F2N3O3
Molecular Weight531.60 g/mol
Exact Mass531.23
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCC(C)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H31F2N3O3/c1-20(2)23-11-12-27-24(15-23)16-28(34-27)30(38)35-18-25(13-21-7-4-3-5-8-21)36(29(37)19-35)17-22-9-6-10-26(14-22)39-31(32)33/h3-12,14-16,20,25,31,34H,13,17-19H2,1-2H3/t25-/m0/s1
InChIKeyJVQJCJLOKCHVHF-VWLOTQADSA-N
XLogP5.99
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one (CID 122600553) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one is CC(C)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is JVQJCJLOKCHVHF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-20(2)23-11-12-27-24(15-23)16-28(34-27)30(38)35-18-25(13-21-7-4-3-5-8-21)36(29(37)19-35)17-22-9-6-10-26(14-22)39-31(32)33/h3-12,14-16,20,25,31,34H,13,17-19H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 531.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-propan-2-yl-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).