[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone

C30H35ClN6O — CID 134515738

IUPAC[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc4cc[nH]c4c3)CC2)n1C
InChIInChI=1S/C30H35ClN6O/c1-22-24(21-34-11-13-36(14-12-34)28-6-4-3-5-26(28)31)19-29(33(22)2)30(38)37-17-15-35(16-18-37)25-8-7-23-9-10-32-27(23)20-25/h3-10,19-20,32H,11-18,21H2,1-2H3
InChIKeyYFAPGVNBBQZKNU-UHFFFAOYSA-N
MW531.10 g/mol
LogP4.75
Rot. Bonds5

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone (PubChem CID 134515738) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone
PubChem CID134515738
Molecular FormulaC30H35ClN6O
Molecular Weight531.10 g/mol
Exact Mass530.26
IUPAC Name[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc4cc[nH]c4c3)CC2)n1C
InChIInChI=1S/C30H35ClN6O/c1-22-24(21-34-11-13-36(14-12-34)28-6-4-3-5-26(28)31)19-29(33(22)2)30(38)37-17-15-35(16-18-37)25-8-7-23-9-10-32-27(23)20-25/h3-10,19-20,32H,11-18,21H2,1-2H3
InChIKeyYFAPGVNBBQZKNU-UHFFFAOYSA-N
XLogP4.75
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.10
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone (CID 134515738) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc4cc[nH]c4c3)CC2)n1C.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone?
The InChIKey is YFAPGVNBBQZKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O/c1-22-24(21-34-11-13-36(14-12-34)28-6-4-3-5-26(28)31)19-29(33(22)2)30(38)37-17-15-35(16-18-37)25-8-7-23-9-10-32-27(23)20-25/h3-10,19-20,32H,11-18,21H2,1-2H3.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone has a molecular weight of 531.10 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 134515738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).