4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol

C23H25FN6O — CID 174438341

IUPAC4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol
SMILESCc1ccc2c(c1)c(C1=NNC(O)N1c1cn(CCCN)c3ccc(F)cc13)cn2C
InChIInChI=1S/C23H25FN6O/c1-14-4-6-19-16(10-14)18(12-28(19)2)22-26-27-23(31)30(22)21-13-29(9-3-8-25)20-7-5-15(24)11-17(20)21/h4-7,10-13,23,27,31H,3,8-9,25H2,1-2H3
InChIKeyGRRFPVWUDOSTCA-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.98
Rot. Bonds5

About 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol

4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol (PubChem CID 174438341) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol
PubChem CID174438341
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol
SMILESCc1ccc2c(c1)c(C1=NNC(O)N1c1cn(CCCN)c3ccc(F)cc13)cn2C
InChIInChI=1S/C23H25FN6O/c1-14-4-6-19-16(10-14)18(12-28(19)2)22-26-27-23(31)30(22)21-13-29(9-3-8-25)20-7-5-15(24)11-17(20)21/h4-7,10-13,23,27,31H,3,8-9,25H2,1-2H3
InChIKeyGRRFPVWUDOSTCA-UHFFFAOYSA-N
XLogP2.98
TPSA83.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-aminopropyl)-4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-1,2,4-triazol-3-one
CID 18385055
4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
CID 174453137
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385240
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385087
3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide
CID 18385252
4-[1-[(1-benzylpiperidin-4-yl)methyl]indol-3-yl]-3-(1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol;hydrochloride
CID 174453168
3-(5-methyl-3-propan-2-ylindol-1-yl)propan-1-amine
CID 83948737
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
CID 18385176
2-amino-1-(5-fluoro-1-methylindol-3-yl)ethanol
CID 82278863
3-(3,6-dimethylcarbazol-9-yl)propan-1-amine
CID 58183726
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 172816433

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol?
The IUPAC name of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol (CID 174438341) is 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol.
What is the SMILES notation for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol?
The canonical SMILES for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol is Cc1ccc2c(c1)c(C1=NNC(O)N1c1cn(CCCN)c3ccc(F)cc13)cn2C.
What is the InChIKey of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol?
The InChIKey is GRRFPVWUDOSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14-4-6-19-16(10-14)18(12-28(19)2)22-26-27-23(31)30(22)21-13-29(9-3-8-25)20-7-5-15(24)11-17(20)21/h4-7,10-13,23,27,31H,3,8-9,25H2,1-2H3.
What are the key properties of 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol?
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol has a molecular weight of 420.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(1,5-dimethylindol-3-yl)-1,5-dihydro-1,2,4-triazol-5-ol is sourced from PubChem (CID 174438341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).