2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid

C23H20N4O3 — CID 139561917

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)cc3[nH]ccc23)c1
InChIInChI=1S/C23H20N4O3/c24-13-14-4-3-6-16(10-14)22-17-8-9-25-19(17)12-20(26-22)23(30)27-18-7-2-1-5-15(18)11-21(28)29/h1-10,12,25H,11,13,24H2,(H,27,30)(H,28,29)
InChIKeyZKCBOFGGPOYKOQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.57
Rot. Bonds6

About 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561917) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
PubChem CID139561917
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)cc3[nH]ccc23)c1
InChIInChI=1S/C23H20N4O3/c24-13-14-4-3-6-16(10-14)22-17-8-9-25-19(17)12-20(26-22)23(30)27-18-7-2-1-5-15(18)11-21(28)29/h1-10,12,25H,11,13,24H2,(H,27,30)(H,28,29)
InChIKeyZKCBOFGGPOYKOQ-UHFFFAOYSA-N
XLogP3.57
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-indole-6-carbonyl]amino]phenyl]acetate
CID 139561951
4-[3-(aminomethyl)phenyl]-N-[2-(2-ethoxy-2-hydroxyethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 156569798
2-[2-[[8-[3-(aminomethyl)phenyl]imidazo[1,2-a]pyridine-6-carbonyl]amino]phenyl]acetic acid
CID 139561900
lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
2-[2-[(4-chloropyridine-2-carbonyl)amino]phenyl]acetic acid
CID 62535920
2-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
CID 65199403
sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;hydroxide
CID 167658456
2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 123304716
2-[2-(thiadiazole-4-carbonylamino)phenyl]acetic acid
CID 65214345
N-[2-(aminomethyl)phenyl]pyridine-2-carboxamide
CID 16773462

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid (CID 139561917) is 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)cc3[nH]ccc23)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is ZKCBOFGGPOYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-13-14-4-3-6-16(10-14)22-17-8-9-25-19(17)12-20(26-22)23(30)27-18-7-2-1-5-15(18)11-21(28)29/h1-10,12,25H,11,13,24H2,(H,27,30)(H,28,29).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridine-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).