(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C32H34FN5O3 — CID 122600461

IUPAC(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)C3)cc2c1
InChIInChI=1S/C32H34FN5O3/c1-41-28-11-12-29-24(17-28)18-30(34-29)32(40)37-21-27(38(31(39)22-37)19-23-5-3-2-4-6-23)20-35-13-15-36(16-14-35)26-9-7-25(33)8-10-26/h2-12,17-18,27,34H,13-16,19-22H2,1H3/t27-/m0/s1
InChIKeyWDUIUDIYJMFUEM-MHZLTWQESA-N
MW555.65 g/mol
LogP3.99
Rot. Bonds7

About (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600461) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600461
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)C3)cc2c1
InChIInChI=1S/C32H34FN5O3/c1-41-28-11-12-29-24(17-28)18-30(34-29)32(40)37-21-27(38(31(39)22-37)19-23-5-3-2-4-6-23)20-35-13-15-36(16-14-35)26-9-7-25(33)8-10-26/h2-12,17-18,27,34H,13-16,19-22H2,1H3/t27-/m0/s1
InChIKeyWDUIUDIYJMFUEM-MHZLTWQESA-N
XLogP3.99
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600461) is (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is WDUIUDIYJMFUEM-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-41-28-11-12-29-24(17-28)18-30(34-29)32(40)37-21-27(38(31(39)22-37)19-23-5-3-2-4-6-23)20-35-13-15-36(16-14-35)26-9-7-25(33)8-10-26/h2-12,17-18,27,34H,13-16,19-22H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 555.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).