3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide

C21H21Cl2FN4OS — CID 164877450

IUPAC3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide
SMILESCN1CC(CCNC(=O)c2cccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)C1
InChIInChI=1S/C21H21Cl2FN4OS/c1-28-10-12(11-28)7-8-25-21(29)13-3-2-4-17(19(13)24)30-27-16-6-5-14(22)18-15(23)9-26-20(16)18/h2-6,9,12,26-27H,7-8,10-11H2,1H3,(H,25,29)
InChIKeyDXPYCZMDVXPCIY-UHFFFAOYSA-N
MW467.40 g/mol
LogP5.41
Rot. Bonds7

About 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide

3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide (PubChem CID 164877450) has the molecular formula C21H21Cl2FN4OS and a molecular weight of 467.40 g/mol. Its IUPAC name is 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide
PubChem CID164877450
Molecular FormulaC21H21Cl2FN4OS
Molecular Weight467.40 g/mol
Exact Mass466.08
IUPAC Name3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide
SMILESCN1CC(CCNC(=O)c2cccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)C1
InChIInChI=1S/C21H21Cl2FN4OS/c1-28-10-12(11-28)7-8-25-21(29)13-3-2-4-17(19(13)24)30-27-16-6-5-14(22)18-15(23)9-26-20(16)18/h2-6,9,12,26-27H,7-8,10-11H2,1H3,(H,25,29)
InChIKeyDXPYCZMDVXPCIY-UHFFFAOYSA-N
XLogP5.41
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide?
The IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide (CID 164877450) is 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide is CN1CC(CCNC(=O)c2cccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)C1.
What is the InChIKey of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide?
The InChIKey is DXPYCZMDVXPCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4OS/c1-28-10-12(11-28)7-8-25-21(29)13-3-2-4-17(19(13)24)30-27-16-6-5-14(22)18-15(23)9-26-20(16)18/h2-6,9,12,26-27H,7-8,10-11H2,1H3,(H,25,29).
What are the key properties of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide?
3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide has a molecular weight of 467.40 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide is sourced from PubChem (CID 164877450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).