8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one

C23H26N4O2 — CID 11696788

IUPAC8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
InChIInChI=1S/C23H26N4O2/c28-22-16-29-23-20(25-22)8-3-9-21(23)27-13-11-26(12-14-27)10-4-5-17-15-24-19-7-2-1-6-18(17)19/h1-3,6-9,15,24H,4-5,10-14,16H2,(H,25,28)
InChIKeyMKNKEMCPBIDCMA-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.25
Rot. Bonds5

About 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one

8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 11696788) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID11696788
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1
InChIInChI=1S/C23H26N4O2/c28-22-16-29-23-20(25-22)8-3-9-21(23)27-13-11-26(12-14-27)10-4-5-17-15-24-19-7-2-1-6-18(17)19/h1-3,6-9,15,24H,4-5,10-14,16H2,(H,25,28)
InChIKeyMKNKEMCPBIDCMA-UHFFFAOYSA-N
XLogP3.25
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one (CID 11696788) is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)N1.
What is the InChIKey of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MKNKEMCPBIDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-22-16-29-23-20(25-22)8-3-9-21(23)27-13-11-26(12-14-27)10-4-5-17-15-24-19-7-2-1-6-18(17)19/h1-3,6-9,15,24H,4-5,10-14,16H2,(H,25,28).
What are the key properties of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 390.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11696788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).