4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid

C24H20N6O4 — CID 135930332

IUPAC4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)n1
InChIInChI=1S/C24H20N6O4/c1-13-26-23(34-29-13)20-10-17-9-16(7-8-18(17)27-20)21-11-19(28-30(21)2)22(31)25-12-14-3-5-15(6-4-14)24(32)33/h3-11,27H,12H2,1-2H3,(H,25,31)(H,32,33)
InChIKeyBFTMMWIOZBKLSX-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.56
Rot. Bonds6

About 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 135930332) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID135930332
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)n1
InChIInChI=1S/C24H20N6O4/c1-13-26-23(34-29-13)20-10-17-9-16(7-8-18(17)27-20)21-11-19(28-30(21)2)22(31)25-12-14-3-5-15(6-4-14)24(32)33/h3-11,27H,12H2,1-2H3,(H,25,31)(H,32,33)
InChIKeyBFTMMWIOZBKLSX-UHFFFAOYSA-N
XLogP3.56
TPSA138.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 135930332) is 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid is Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)n1.
What is the InChIKey of 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BFTMMWIOZBKLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-13-26-23(34-29-13)20-10-17-9-16(7-8-18(17)27-20)21-11-19(28-30(21)2)22(31)25-12-14-3-5-15(6-4-14)24(32)33/h3-11,27H,12H2,1-2H3,(H,25,31)(H,32,33).
What are the key properties of 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 456.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 135930332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).