8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one

C25H30N4O2 — CID 11495417

IUPAC8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)cccc2N(C)C1=O
InChIInChI=1S/C25H30N4O2/c1-18-25(30)27(2)22-10-5-11-23(24(22)31-18)29-15-13-28(14-16-29)12-6-7-19-17-26-21-9-4-3-8-20(19)21/h3-5,8-11,17-18,26H,6-7,12-16H2,1-2H3
InChIKeyYEOWMZRSKXXMFL-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.67
Rot. Bonds5

About 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one

8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 11495417) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID11495417
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)cccc2N(C)C1=O
InChIInChI=1S/C25H30N4O2/c1-18-25(30)27(2)22-10-5-11-23(24(22)31-18)29-15-13-28(14-16-29)12-6-7-19-17-26-21-9-4-3-8-20(19)21/h3-5,8-11,17-18,26H,6-7,12-16H2,1-2H3
InChIKeyYEOWMZRSKXXMFL-UHFFFAOYSA-N
XLogP3.67
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 11495417) is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one is CC1Oc2c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)cccc2N(C)C1=O.
What is the InChIKey of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is YEOWMZRSKXXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-25(30)27(2)22-10-5-11-23(24(22)31-18)29-15-13-28(14-16-29)12-6-7-19-17-26-21-9-4-3-8-20(19)21/h3-5,8-11,17-18,26H,6-7,12-16H2,1-2H3.
What are the key properties of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one?
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 418.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 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]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 11495417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).