2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid

C19H24N4O4 — CID 129342694

IUPAC2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)Cc2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H24N4O4/c1-13(24)23(12-18(26)27)15-4-3-8-22(9-6-15)17(25)10-14-11-21-19-16(14)5-2-7-20-19/h2,5,7,11,15H,3-4,6,8-10,12H2,1H3,(H,20,21)(H,26,27)/t15-/m1/s1
InChIKeyUURRHJKBNNBZAR-OAHLLOKOSA-N
MW372.43 g/mol
LogP1.42
Rot. Bonds5

About 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid (PubChem CID 129342694) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
PubChem CID129342694
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)Cc2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H24N4O4/c1-13(24)23(12-18(26)27)15-4-3-8-22(9-6-15)17(25)10-14-11-21-19-16(14)5-2-7-20-19/h2,5,7,11,15H,3-4,6,8-10,12H2,1H3,(H,20,21)(H,26,27)/t15-/m1/s1
InChIKeyUURRHJKBNNBZAR-OAHLLOKOSA-N
XLogP1.42
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

1-[2-[methyl-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525595
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 154703711
1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 102553989
(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 99713717
2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 166287602
1-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166239499
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 53144428
3-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529395
2-[4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]morpholin-2-yl]acetic acid
CID 120527820
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
CID 119663151
N-(2-aminoethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480845
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;hydrochloride
CID 120994990

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid (CID 129342694) is 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)Cc2c[nH]c3ncccc23)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
The InChIKey is UURRHJKBNNBZAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13(24)23(12-18(26)27)15-4-3-8-22(9-6-15)17(25)10-14-11-21-19-16(14)5-2-7-20-19/h2,5,7,11,15H,3-4,6,8-10,12H2,1H3,(H,20,21)(H,26,27)/t15-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid has a molecular weight of 372.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).