2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

C24H28N4O — CID 3072528

IUPAC2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
SMILESO=C1c2[nH]c3ccccc3c2CCN1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28N4O/c29-24-23-21(20-9-4-5-10-22(20)25-23)11-14-28(24)13-6-12-26-15-17-27(18-16-26)19-7-2-1-3-8-19/h1-5,7-10,25H,6,11-18H2
InChIKeyIPUUHHTXJRSSTB-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one

2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one (PubChem CID 3072528) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
PubChem CID3072528
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC Name2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
SMILESO=C1c2[nH]c3ccccc3c2CCN1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28N4O/c29-24-23-21(20-9-4-5-10-22(20)25-23)11-14-28(24)13-6-12-26-15-17-27(18-16-26)19-7-2-1-3-8-19/h1-5,7-10,25H,6,11-18H2
InChIKeyIPUUHHTXJRSSTB-UHFFFAOYSA-N
XLogP3.38
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one (CID 3072528) is 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one is O=C1c2[nH]c3ccccc3c2CCN1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
The InChIKey is IPUUHHTXJRSSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c29-24-23-21(20-9-4-5-10-22(20)25-23)11-14-28(24)13-6-12-26-15-17-27(18-16-26)19-7-2-1-3-8-19/h1-5,7-10,25H,6,11-18H2.
What are the key properties of 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one?
2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one has a molecular weight of 388.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylpiperazin-1-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 3072528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).