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

C25H19N5O4 — CID 135887183

IUPAC4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1noc(-c2cc3cc(-c4ccnc(C(=O)NCc5ccc(C(=O)O)cc5)c4)ccc3[nH]2)n1
InChIInChI=1S/C25H19N5O4/c1-14-28-24(34-30-14)22-12-19-10-17(6-7-20(19)29-22)18-8-9-26-21(11-18)23(31)27-13-15-2-4-16(5-3-15)25(32)33/h2-12,29H,13H2,1H3,(H,27,31)(H,32,33)
InChIKeyWNXWHPFRWGDHSF-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.22
Rot. Bonds6

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

4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 135887183) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID135887183
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1noc(-c2cc3cc(-c4ccnc(C(=O)NCc5ccc(C(=O)O)cc5)c4)ccc3[nH]2)n1
InChIInChI=1S/C25H19N5O4/c1-14-28-24(34-30-14)22-12-19-10-17(6-7-20(19)29-22)18-8-9-26-21(11-18)23(31)27-13-15-2-4-16(5-3-15)25(32)33/h2-12,29H,13H2,1H3,(H,27,31)(H,32,33)
InChIKeyWNXWHPFRWGDHSF-UHFFFAOYSA-N
XLogP4.22
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid (CID 135887183) is 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid is Cc1noc(-c2cc3cc(-c4ccnc(C(=O)NCc5ccc(C(=O)O)cc5)c4)ccc3[nH]2)n1.
What is the InChIKey of 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WNXWHPFRWGDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-14-28-24(34-30-14)22-12-19-10-17(6-7-20(19)29-22)18-8-9-26-21(11-18)23(31)27-13-15-2-4-16(5-3-15)25(32)33/h2-12,29H,13H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 453.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 135887183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).