methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate

C22H22N6O3 — CID 167833181

IUPACmethyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate
SMILESCCCn1ccc2cc(NC(=O)Nc3cccc(-n4cc(C(=O)OC)nn4)c3)ccc21
InChIInChI=1S/C22H22N6O3/c1-3-10-27-11-9-15-12-17(7-8-20(15)27)24-22(30)23-16-5-4-6-18(13-16)28-14-19(25-26-28)21(29)31-2/h4-9,11-14H,3,10H2,1-2H3,(H2,23,24,30)
InChIKeyTVMKFTZFEQITEO-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.06
Rot. Bonds6

About methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate

methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate (PubChem CID 167833181) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate
PubChem CID167833181
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Namemethyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate
SMILESCCCn1ccc2cc(NC(=O)Nc3cccc(-n4cc(C(=O)OC)nn4)c3)ccc21
InChIInChI=1S/C22H22N6O3/c1-3-10-27-11-9-15-12-17(7-8-20(15)27)24-22(30)23-16-5-4-6-18(13-16)28-14-19(25-26-28)21(29)31-2/h4-9,11-14H,3,10H2,1-2H3,(H2,23,24,30)
InChIKeyTVMKFTZFEQITEO-UHFFFAOYSA-N
XLogP4.06
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-[1-[6-acetamido-4-(2,4-difluorophenyl)-2-pyridinyl]benzimidazol-5-yl]triazole-4-carboxylate
CID 118693282
ethyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
CID 172606662
methyl 1-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]triazole-4-carboxylate
CID 172606774
methyl 3-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxylate
CID 281150
Methyl 1-[3-[[2-(5-fluoro-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]triazole-4-carboxylate
CID 121580016
Methyl 1-(2-(1H-indol-3-yl)ethyl)-1H-1,2,3-triazole-4-carboxylate
CID 281151
Ethyl 1-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]triazole-4-carboxylate
CID 18375405
methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexyl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate
CID 24954345
methyl 1-[2-[2-[4-(dimethylamino)-4-phenylcyclohexen-1-yl]-1H-indol-3-yl]ethyl]triazole-4-carboxylate
CID 57475170
2-[(S)-1-Phenylethylamino]-4-[5-(4-ethoxycarbonyltriazol-1-yl)benzimidazol-1-yl]pyrimidine
CID 59924735
2-[(S)-1-Phenylethylamino]-4-[6-(4-ethoxycarbonyltriazol-1-yl)benzimidazol-1-yl]pyrimidine
CID 59924830
methyl 1-[5-(4-benzhydrylpiperazin-1-yl)-4-(1H-indol-2-yl)pentyl]triazole-4-carboxylate
CID 67647825

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate (CID 167833181) is methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate is CCCn1ccc2cc(NC(=O)Nc3cccc(-n4cc(C(=O)OC)nn4)c3)ccc21.
What is the InChIKey of methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate?
The InChIKey is TVMKFTZFEQITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-10-27-11-9-15-12-17(7-8-20(15)27)24-22(30)23-16-5-4-6-18(13-16)28-14-19(25-26-28)21(29)31-2/h4-9,11-14H,3,10H2,1-2H3,(H2,23,24,30).
What are the key properties of methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate?
methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(1-propylindol-5-yl)carbamoylamino]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 167833181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).