3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine

C12H9ClFN3OS — CID 170949871

IUPAC3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine
SMILESCc1ncc(SNc2ccc(F)c3c(Cl)c[nH]c23)o1
InChIInChI=1S/C12H9ClFN3OS/c1-6-15-5-10(18-6)19-17-9-3-2-8(14)11-7(13)4-16-12(9)11/h2-5,16-17H,1H3
InChIKeyXHKBKXMJMAXQQM-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.38
Rot. Bonds3

About 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine

3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine (PubChem CID 170949871) has the molecular formula C12H9ClFN3OS and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine
PubChem CID170949871
Molecular FormulaC12H9ClFN3OS
Molecular Weight297.74 g/mol
Exact Mass297.01
IUPAC Name3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine
SMILESCc1ncc(SNc2ccc(F)c3c(Cl)c[nH]c23)o1
InChIInChI=1S/C12H9ClFN3OS/c1-6-15-5-10(18-6)19-17-9-3-2-8(14)11-7(13)4-16-12(9)11/h2-5,16-17H,1H3
InChIKeyXHKBKXMJMAXQQM-UHFFFAOYSA-N
XLogP4.38
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.38
H-Bond Donors ≤ 52
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-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine (CID 170949871) is 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine is Cc1ncc(SNc2ccc(F)c3c(Cl)c[nH]c23)o1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine?
The InChIKey is XHKBKXMJMAXQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3OS/c1-6-15-5-10(18-6)19-17-9-3-2-8(14)11-7(13)4-16-12(9)11/h2-5,16-17H,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine?
3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine has a molecular weight of 297.74 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-methyl-1,3-oxazol-5-yl)sulfanyl]-1H-indol-7-amine is sourced from PubChem (CID 170949871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).