2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid

C19H23BrF3N7O3 — CID 59053148

IUPAC2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22BrN7O.C2HF3O2/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20;3-2(4,5)1(6)7/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21);(H,6,7)
InChIKeyDLYSGMZPJTZNEE-UHFFFAOYSA-N
MW534.34 g/mol
LogP3.39
Rot. Bonds9

About 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid

2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 59053148) has the molecular formula C19H23BrF3N7O3 and a molecular weight of 534.34 g/mol. Its IUPAC name is 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID59053148
Molecular FormulaC19H23BrF3N7O3
Molecular Weight534.34 g/mol
Exact Mass533.10
IUPAC Name2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22BrN7O.C2HF3O2/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20;3-2(4,5)1(6)7/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21);(H,6,7)
InChIKeyDLYSGMZPJTZNEE-UHFFFAOYSA-N
XLogP3.39
TPSA168.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-N-(6-bromo-1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 166363570
2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine
CID 142808883
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine
CID 54669752
2-(6-bromo-1H-indol-3-yl)-N-chloroethanamine
CID 88853409
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
CID 10101897
(2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 42639669
(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid
CID 24801996
2-(6-bromo-1H-indol-3-yl)-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 19022935
2-[2-[(4S,11S,18S)-11,18-bis[2-(diaminomethylideneamino)ethyl]-2,9,16-trioxo-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-4-yl]ethyl]guanidine;tris(2,2,2-trifluoroacetic acid)
CID 45104346

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid (CID 59053148) is 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is DLYSGMZPJTZNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O.C2HF3O2/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20;3-2(4,5)1(6)7/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21);(H,6,7).
What are the key properties of 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid?
2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 534.34 g/mol, XLogP of 3.39, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[(6-bromo-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl]amino]pentyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 59053148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).