N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine

C18H14ClFN4O — CID 137078375

IUPACN-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine
SMILESCc1nc(-c2[nH]c3cccc(N(F)Cc4ccccc4)c3c2Cl)no1
InChIInChI=1S/C18H14ClFN4O/c1-11-21-18(23-25-11)17-16(19)15-13(22-17)8-5-9-14(15)24(20)10-12-6-3-2-4-7-12/h2-9,22H,10H2,1H3
InChIKeyDOVIGMGYENKOLH-UHFFFAOYSA-N
MW356.79 g/mol
LogP5.07
Rot. Bonds4

About N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine

N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine (PubChem CID 137078375) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine.

Molecular Properties

Compound NameN-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine
PubChem CID137078375
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC NameN-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine
SMILESCc1nc(-c2[nH]c3cccc(N(F)Cc4ccccc4)c3c2Cl)no1
InChIInChI=1S/C18H14ClFN4O/c1-11-21-18(23-25-11)17-16(19)15-13(22-17)8-5-9-14(15)24(20)10-12-6-3-2-4-7-12/h2-9,22H,10H2,1H3
InChIKeyDOVIGMGYENKOLH-UHFFFAOYSA-N
XLogP5.07
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine?
The IUPAC name of N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine (CID 137078375) is N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine.
What is the SMILES notation for N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine?
The canonical SMILES for N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine is Cc1nc(-c2[nH]c3cccc(N(F)Cc4ccccc4)c3c2Cl)no1.
What is the InChIKey of N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine?
The InChIKey is DOVIGMGYENKOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-11-21-18(23-25-11)17-16(19)15-13(22-17)8-5-9-14(15)24(20)10-12-6-3-2-4-7-12/h2-9,22H,10H2,1H3.
What are the key properties of N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine?
N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine has a molecular weight of 356.79 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine is sourced from PubChem (CID 137078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).