8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine

C23H28N4O — CID 11581611

IUPAC8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCN2
InChIInChI=1S/C23H28N4O/c1-2-7-20-19(6-1)18(17-25-20)5-4-11-26-12-14-27(15-13-26)22-9-3-8-21-23(22)28-16-10-24-21/h1-3,6-9,17,24-25H,4-5,10-16H2
InChIKeyDQMYTOLIZBNFND-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.73
Rot. Bonds5

About 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine

8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 11581611) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID11581611
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCN2
InChIInChI=1S/C23H28N4O/c1-2-7-20-19(6-1)18(17-25-20)5-4-11-26-12-14-27(15-13-26)22-9-3-8-21-23(22)28-16-10-24-21/h1-3,6-9,17,24-25H,4-5,10-16H2
InChIKeyDQMYTOLIZBNFND-UHFFFAOYSA-N
XLogP3.73
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
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]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 11581611) is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine is c1cc2c(c(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c1)OCCN2.
What is the InChIKey of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DQMYTOLIZBNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-2-7-20-19(6-1)18(17-25-20)5-4-11-26-12-14-27(15-13-26)22-9-3-8-21-23(22)28-16-10-24-21/h1-3,6-9,17,24-25H,4-5,10-16H2.
What are the key properties of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine?
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 376.50 g/mol, XLogP of 3.73, 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]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 11581611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).