2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone

C29H36ClN5O3 — CID 162663880

IUPAC2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5cccc(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C29H36ClN5O3/c1-38-25-7-8-27-26(19-25)23(20-31-27)5-3-9-32-10-14-34(15-11-32)28(36)21-33-12-16-35(17-13-33)29(37)22-4-2-6-24(30)18-22/h2,4,6-8,18-20,31H,3,5,9-17,21H2,1H3
InChIKeyOTZNNNBHHJBIEB-UHFFFAOYSA-N
MW538.09 g/mol
LogP3.36
Rot. Bonds8

About 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone

2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone (PubChem CID 162663880) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
PubChem CID162663880
Molecular FormulaC29H36ClN5O3
Molecular Weight538.09 g/mol
Exact Mass537.25
IUPAC Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
SMILESCOc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5cccc(Cl)c5)CC4)CC3)c2c1
InChIInChI=1S/C29H36ClN5O3/c1-38-25-7-8-27-26(19-25)23(20-31-27)5-3-9-32-10-14-34(15-11-32)28(36)21-33-12-16-35(17-13-33)29(37)22-4-2-6-24(30)18-22/h2,4,6-8,18-20,31H,3,5,9-17,21H2,1H3
InChIKeyOTZNNNBHHJBIEB-UHFFFAOYSA-N
XLogP3.36
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone (CID 162663880) is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone is COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5cccc(Cl)c5)CC4)CC3)c2c1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
The InChIKey is OTZNNNBHHJBIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3/c1-38-25-7-8-27-26(19-25)23(20-31-27)5-3-9-32-10-14-34(15-11-32)28(36)21-33-12-16-35(17-13-33)29(37)22-4-2-6-24(30)18-22/h2,4,6-8,18-20,31H,3,5,9-17,21H2,1H3.
What are the key properties of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone?
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone has a molecular weight of 538.09 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162663880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).