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

C25H21N3O5 — CID 45376871

IUPAC4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)ccc2[nH]1
InChIInChI=1S/C25H21N3O5/c1-2-33-25(32)22-13-19-11-17(7-8-20(19)28-22)18-9-10-26-21(12-18)23(29)27-14-15-3-5-16(6-4-15)24(30)31/h3-13,28H,2,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyZKWIVWMUPDDWHD-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.03
Rot. Bonds7

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

4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 45376871) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID45376871
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)ccc2[nH]1
InChIInChI=1S/C25H21N3O5/c1-2-33-25(32)22-13-19-11-17(7-8-20(19)28-22)18-9-10-26-21(12-18)23(29)27-14-15-3-5-16(6-4-15)24(30)31/h3-13,28H,2,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyZKWIVWMUPDDWHD-UHFFFAOYSA-N
XLogP4.03
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Carmoxirole
CID 57364
Propyl beta-carboline-3-carboxylate
CID 123662
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
L-732,138
CID 132837
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Irl-2500
CID 5311192
Mmp13-IN-3
CID 45376872
Nbbcc
CID 128618
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
benzyloxycarbonyl-L-tryptophan
CID 101176

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid (CID 45376871) is 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid is CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)ccc2[nH]1.
What is the InChIKey of 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZKWIVWMUPDDWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-2-33-25(32)22-13-19-11-17(7-8-20(19)28-22)18-9-10-26-21(12-18)23(29)27-14-15-3-5-16(6-4-15)24(30)31/h3-13,28H,2,14H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid?
4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-ethoxycarbonyl-1H-indol-5-yl)pyridine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45376871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).