1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide

C21H20N6O2 — CID 46402616

IUPAC1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1)n1cncn1
InChIInChI=1S/C21H20N6O2/c1-14(27-13-22-12-23-27)20(28)24-15-7-9-16(10-8-15)25-21(29)18-11-26(2)19-6-4-3-5-17(18)19/h3-14H,1-2H3,(H,24,28)(H,25,29)
InChIKeyNSWPPKFGBUIKDJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.22
Rot. Bonds5

About 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide

1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide (PubChem CID 46402616) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
PubChem CID46402616
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1)n1cncn1
InChIInChI=1S/C21H20N6O2/c1-14(27-13-22-12-23-27)20(28)24-15-7-9-16(10-8-15)25-21(29)18-11-26(2)19-6-4-3-5-17(18)19/h3-14H,1-2H3,(H,24,28)(H,25,29)
InChIKeyNSWPPKFGBUIKDJ-UHFFFAOYSA-N
XLogP3.22
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
N-[4-[[2-(4-oxocinnolin-1-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55653141
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
5-bromo-2-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55622456
2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064695
1-benzyl-2,5-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
CID 55679814
1-methyl-N-[4-(propanoylamino)phenyl]indole-3-carboxamide
CID 47068134
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
5-bromo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyridine-3-carboxamide
CID 43064394
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide?
The IUPAC name of 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide (CID 46402616) is 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide is CC(C(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1)n1cncn1.
What is the InChIKey of 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide?
The InChIKey is NSWPPKFGBUIKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14(27-13-22-12-23-27)20(28)24-15-7-9-16(10-8-15)25-21(29)18-11-26(2)19-6-4-3-5-17(18)19/h3-14H,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide?
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide is sourced from PubChem (CID 46402616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).