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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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).