10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine

C23H22N2S — CID 118724316

IUPAC10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine
SMILESc1ccc2c(c1)CN(CCCN1c3ccccc3Sc3ccccc31)C2
InChIInChI=1S/C23H22N2S/c1-2-9-19-17-24(16-18(19)8-1)14-7-15-25-20-10-3-5-12-22(20)26-23-13-6-4-11-21(23)25/h1-6,8-13H,7,14-17H2
InChIKeyYMTQSEYVZFTIHT-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.70
Rot. Bonds4

About 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine

10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine (PubChem CID 118724316) has the molecular formula C23H22N2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine.

Molecular Properties

Compound Name10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine
PubChem CID118724316
Molecular FormulaC23H22N2S
Molecular Weight358.51 g/mol
Exact Mass358.15
IUPAC Name10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine
SMILESc1ccc2c(c1)CN(CCCN1c3ccccc3Sc3ccccc31)C2
InChIInChI=1S/C23H22N2S/c1-2-9-19-17-24(16-18(19)8-1)14-7-15-25-20-10-3-5-12-22(20)26-23-13-6-4-11-21(23)25/h1-6,8-13H,7,14-17H2
InChIKeyYMTQSEYVZFTIHT-UHFFFAOYSA-N
XLogP5.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine?
The IUPAC name of 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine (CID 118724316) is 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine.
What is the SMILES notation for 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine?
The canonical SMILES for 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine is c1ccc2c(c1)CN(CCCN1c3ccccc3Sc3ccccc31)C2.
What is the InChIKey of 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine?
The InChIKey is YMTQSEYVZFTIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S/c1-2-9-19-17-24(16-18(19)8-1)14-7-15-25-20-10-3-5-12-22(20)26-23-13-6-4-11-21(23)25/h1-6,8-13H,7,14-17H2.
What are the key properties of 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine?
10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine has a molecular weight of 358.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(1,3-dihydroisoindol-2-yl)propyl]phenothiazine is sourced from PubChem (CID 118724316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).