2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C24H29N3O — CID 10785714

IUPAC2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3
InChIInChI=1S/C24H29N3O/c28-23-24(12-5-8-19-7-4-11-21(25-23)22(19)24)13-6-14-26-15-17-27(18-16-26)20-9-2-1-3-10-20/h1-4,7,9-11H,5-6,8,12-18H2,(H,25,28)
InChIKeyZKCBADGEPVBDQI-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.82
Rot. Bonds5

About 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10785714) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10785714
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3
InChIInChI=1S/C24H29N3O/c28-23-24(12-5-8-19-7-4-11-21(25-23)22(19)24)13-6-14-26-15-17-27(18-16-26)20-9-2-1-3-10-20/h1-4,7,9-11H,5-6,8,12-18H2,(H,25,28)
InChIKeyZKCBADGEPVBDQI-UHFFFAOYSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10785714) is 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3.
What is the InChIKey of 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is ZKCBADGEPVBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c28-23-24(12-5-8-19-7-4-11-21(25-23)22(19)24)13-6-14-26-15-17-27(18-16-26)20-9-2-1-3-10-20/h1-4,7,9-11H,5-6,8,12-18H2,(H,25,28).
What are the key properties of 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 375.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10785714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).