6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid

C30H28N6O5 — CID 45378788

IUPAC6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid
SMILESCn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3ccc(N4CCOCC4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C30H28N6O5/c1-34-25-16-26(37)23(30(39)40)15-22(25)28(29(34)19-5-3-2-4-6-19)24-17-36(33-32-24)18-27(38)31-20-7-9-21(10-8-20)35-11-13-41-14-12-35/h2-10,15-17,37H,11-14,18H2,1H3,(H,31,38)(H,39,40)
InChIKeyWIYPLECRCPHRLR-UHFFFAOYSA-N
MW552.59 g/mol
LogP3.98
Rot. Bonds7

About 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid

6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid (PubChem CID 45378788) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid
PubChem CID45378788
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Name6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid
SMILESCn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3ccc(N4CCOCC4)cc3)nn2)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C30H28N6O5/c1-34-25-16-26(37)23(30(39)40)15-22(25)28(29(34)19-5-3-2-4-6-19)24-17-36(33-32-24)18-27(38)31-20-7-9-21(10-8-20)35-11-13-41-14-12-35/h2-10,15-17,37H,11-14,18H2,1H3,(H,31,38)(H,39,40)
InChIKeyWIYPLECRCPHRLR-UHFFFAOYSA-N
XLogP3.98
TPSA134.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]-6-hydroxy-1-methyl-2-phenylindole-5-carboxylic acid
CID 45378927
N-(4-morpholin-4-ylphenyl)-2-(6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 121063679
3-[1-(4-anilino-4-oxobutyl)triazol-4-yl]-6-hydroxy-2-(3-methylphenyl)-1-benzofuran-5-carboxylic acid
CID 50942042
N-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)acetamide
CID 138373884
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2358673
N-(4-morpholin-4-ylphenyl)-2-phenoxyacetamide
CID 675127
6-hydroxy-3-[1-[3-oxo-3-(1-phenylethylamino)propyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867488
2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 6500580
2-hydroxy-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51143460
6-hydroxy-3-[1-[3-(2-methoxyanilino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867228
2-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 3164715
6-hydroxy-3-[1-[3-(3-methylbutylamino)-3-oxopropyl]triazol-4-yl]-2-phenyl-1-benzofuran-5-carboxylic acid
CID 46867096

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid (CID 45378788) is 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid is Cn1c(-c2ccccc2)c(-c2cn(CC(=O)Nc3ccc(N4CCOCC4)cc3)nn2)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid?
The InChIKey is WIYPLECRCPHRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-34-25-16-26(37)23(30(39)40)15-22(25)28(29(34)19-5-3-2-4-6-19)24-17-36(33-32-24)18-27(38)31-20-7-9-21(10-8-20)35-11-13-41-14-12-35/h2-10,15-17,37H,11-14,18H2,1H3,(H,31,38)(H,39,40).
What are the key properties of 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid?
6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-3-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]triazol-4-yl]-2-phenylindole-5-carboxylic acid is sourced from PubChem (CID 45378788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).