4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid

C24H24N4O4 — CID 56850411

IUPAC4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCCOCc1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIInChI=1S/C24H24N4O4/c1-3-32-14-19-11-18-10-17(8-9-20(18)26-19)22-12-21(27-28(22)2)23(29)25-13-15-4-6-16(7-5-15)24(30)31/h4-12,26H,3,13-14H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyMPAWABYIQDNGTF-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.73
Rot. Bonds8

About 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid

4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 56850411) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID56850411
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESCCOCc1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIInChI=1S/C24H24N4O4/c1-3-32-14-19-11-18-10-17(8-9-20(18)26-19)22-12-21(27-28(22)2)23(29)25-13-15-4-6-16(7-5-15)24(30)31/h4-12,26H,3,13-14H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyMPAWABYIQDNGTF-UHFFFAOYSA-N
XLogP3.73
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 56850411) is 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is CCOCc1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1.
What is the InChIKey of 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is MPAWABYIQDNGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-3-32-14-19-11-18-10-17(8-9-20(18)26-19)22-12-21(27-28(22)2)23(29)25-13-15-4-6-16(7-5-15)24(30)31/h4-12,26H,3,13-14H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[2-(ethoxymethyl)-1H-indol-5-yl]-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 56850411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).