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

C29H27F2N3O3 — CID 122600528

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc12
InChIInChI=1S/C29H27F2N3O3/c1-19-7-5-12-25-24(19)15-26(32-25)28(36)33-17-22(13-20-8-3-2-4-9-20)34(27(35)18-33)16-21-10-6-11-23(14-21)37-29(30)31/h2-12,14-15,22,29,32H,13,16-18H2,1H3/t22-/m0/s1
InChIKeyONBQHJYXIUETJP-QFIPXVFZSA-N
MW503.55 g/mol
LogP5.17
Rot. Bonds7

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

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600528) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600528
Molecular FormulaC29H27F2N3O3
Molecular Weight503.55 g/mol
Exact Mass503.20
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc12
InChIInChI=1S/C29H27F2N3O3/c1-19-7-5-12-25-24(19)15-26(32-25)28(36)33-17-22(13-20-8-3-2-4-9-20)34(27(35)18-33)16-21-10-6-11-23(14-21)37-29(30)31/h2-12,14-15,22,29,32H,13,16-18H2,1H3/t22-/m0/s1
InChIKeyONBQHJYXIUETJP-QFIPXVFZSA-N
XLogP5.17
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.17
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-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one (CID 122600528) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one is Cc1cccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc12.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is ONBQHJYXIUETJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-19-7-5-12-25-24(19)15-26(32-25)28(36)33-17-22(13-20-8-3-2-4-9-20)34(27(35)18-33)16-21-10-6-11-23(14-21)37-29(30)31/h2-12,14-15,22,29,32H,13,16-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 503.55 g/mol, XLogP of 5.17, 7 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-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).