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

C23H27N3O — CID 10737314

IUPAC2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCN1CCN(c2ccccc2)CC1)CCC3
InChIInChI=1S/C23H27N3O/c27-22-23(11-5-7-18-6-4-10-20(24-22)21(18)23)12-13-25-14-16-26(17-15-25)19-8-2-1-3-9-19/h1-4,6,8-10H,5,7,11-17H2,(H,24,27)
InChIKeyVJFKVFYLGTWIJL-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.43
Rot. Bonds4

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

2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 10737314) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID10737314
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c2C1(CCN1CCN(c2ccccc2)CC1)CCC3
InChIInChI=1S/C23H27N3O/c27-22-23(11-5-7-18-6-4-10-20(24-22)21(18)23)12-13-25-14-16-26(17-15-25)19-8-2-1-3-9-19/h1-4,6,8-10H,5,7,11-17H2,(H,24,27)
InChIKeyVJFKVFYLGTWIJL-UHFFFAOYSA-N
XLogP3.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 10737314) is 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is O=C1Nc2cccc3c2C1(CCN1CCN(c2ccccc2)CC1)CCC3.
What is the InChIKey of 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is VJFKVFYLGTWIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c27-22-23(11-5-7-18-6-4-10-20(24-22)21(18)23)12-13-25-14-16-26(17-15-25)19-8-2-1-3-9-19/h1-4,6,8-10H,5,7,11-17H2,(H,24,27).
What are the key properties of 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 361.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 10737314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).