10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine

C28H30N2S — CID 132580227

IUPAC10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(Cc3c(C)[nH]c4ccccc34)ccc21
InChIInChI=1S/C28H30N2S/c1-3-4-5-10-17-30-25-13-8-9-14-27(25)31-28-19-21(15-16-26(28)30)18-23-20(2)29-24-12-7-6-11-22(23)24/h6-9,11-16,19,29H,3-5,10,17-18H2,1-2H3
InChIKeyZEFMDLLZPHCTKA-UHFFFAOYSA-N
MW426.63 g/mol
LogP8.25
Rot. Bonds7

About 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine

10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine (PubChem CID 132580227) has the molecular formula C28H30N2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine.

Molecular Properties

Compound Name10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine
PubChem CID132580227
Molecular FormulaC28H30N2S
Molecular Weight426.63 g/mol
Exact Mass426.21
IUPAC Name10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(Cc3c(C)[nH]c4ccccc34)ccc21
InChIInChI=1S/C28H30N2S/c1-3-4-5-10-17-30-25-13-8-9-14-27(25)31-28-19-21(15-16-26(28)30)18-23-20(2)29-24-12-7-6-11-22(23)24/h6-9,11-16,19,29H,3-5,10,17-18H2,1-2H3
InChIKeyZEFMDLLZPHCTKA-UHFFFAOYSA-N
XLogP8.25
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine?
The IUPAC name of 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine (CID 132580227) is 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine.
What is the SMILES notation for 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine?
The canonical SMILES for 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine is CCCCCCN1c2ccccc2Sc2cc(Cc3c(C)[nH]c4ccccc34)ccc21.
What is the InChIKey of 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine?
The InChIKey is ZEFMDLLZPHCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2S/c1-3-4-5-10-17-30-25-13-8-9-14-27(25)31-28-19-21(15-16-26(28)30)18-23-20(2)29-24-12-7-6-11-22(23)24/h6-9,11-16,19,29H,3-5,10,17-18H2,1-2H3.
What are the key properties of 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine?
10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine has a molecular weight of 426.63 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine is sourced from PubChem (CID 132580227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).