1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine

C21H17ClF3IN4O — CID 89282226

IUPAC1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine
SMILESCCCc1cc2c(C(F)(F)F)c(N)ccc2n1Cc1noc(-c2cc(I)ccc2Cl)n1
InChIInChI=1S/C21H17ClF3IN4O/c1-2-3-12-9-14-17(7-6-16(27)19(14)21(23,24)25)30(12)10-18-28-20(31-29-18)13-8-11(26)4-5-15(13)22/h4-9H,2-3,10,27H2,1H3
InChIKeyCBTSAHZPGKDIHT-UHFFFAOYSA-N
MW560.75 g/mol
LogP6.55
Rot. Bonds5

About 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine

1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine (PubChem CID 89282226) has the molecular formula C21H17ClF3IN4O and a molecular weight of 560.75 g/mol. Its IUPAC name is 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine.

Molecular Properties

Compound Name1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine
PubChem CID89282226
Molecular FormulaC21H17ClF3IN4O
Molecular Weight560.75 g/mol
Exact Mass560.01
IUPAC Name1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine
SMILESCCCc1cc2c(C(F)(F)F)c(N)ccc2n1Cc1noc(-c2cc(I)ccc2Cl)n1
InChIInChI=1S/C21H17ClF3IN4O/c1-2-3-12-9-14-17(7-6-16(27)19(14)21(23,24)25)30(12)10-18-28-20(31-29-18)13-8-11(26)4-5-15(13)22/h4-9H,2-3,10,27H2,1H3
InChIKeyCBTSAHZPGKDIHT-UHFFFAOYSA-N
XLogP6.55
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-amino-2-propyl-4-(trifluoromethyl)indol-1-yl]methyl]-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 89282283
1-[[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indole-5-carbonitrile
CID 67404521
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
1-[[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indol-5-amine
CID 89282585
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 63889986
4-chloro-1-[[5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-propylindole-5-carbonitrile
CID 58543314
1-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2-methylpropyl)-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620677
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
2-(2-methylpropyl)-4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indole-5-carbonitrile
CID 86620678
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
CID 79405198
2-cyclopropyl-1-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethyl)indole-5-carbonitrile
CID 86620722

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine?
The IUPAC name of 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine (CID 89282226) is 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine.
What is the SMILES notation for 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine?
The canonical SMILES for 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine is CCCc1cc2c(C(F)(F)F)c(N)ccc2n1Cc1noc(-c2cc(I)ccc2Cl)n1.
What is the InChIKey of 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine?
The InChIKey is CBTSAHZPGKDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3IN4O/c1-2-3-12-9-14-17(7-6-16(27)19(14)21(23,24)25)30(12)10-18-28-20(31-29-18)13-8-11(26)4-5-15(13)22/h4-9H,2-3,10,27H2,1H3.
What are the key properties of 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine?
1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine has a molecular weight of 560.75 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propyl-4-(trifluoromethyl)indol-5-amine is sourced from PubChem (CID 89282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).