3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid

C13H13N3O4 — CID 88582896

IUPAC3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid
SMILESO=Cc1c[nH]c2c(NC(=O)NCCC(=O)O)cccc12
InChIInChI=1S/C13H13N3O4/c17-7-8-6-15-12-9(8)2-1-3-10(12)16-13(20)14-5-4-11(18)19/h1-3,6-7,15H,4-5H2,(H,18,19)(H2,14,16,20)
InChIKeyBNOFWNMEBVKJKL-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.58
Rot. Bonds5

About 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid

3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid (PubChem CID 88582896) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid
PubChem CID88582896
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid
SMILESO=Cc1c[nH]c2c(NC(=O)NCCC(=O)O)cccc12
InChIInChI=1S/C13H13N3O4/c17-7-8-6-15-12-9(8)2-1-3-10(12)16-13(20)14-5-4-11(18)19/h1-3,6-7,15H,4-5H2,(H,18,19)(H2,14,16,20)
InChIKeyBNOFWNMEBVKJKL-UHFFFAOYSA-N
XLogP1.58
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
CID 122089295
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
3-formyl-1H-indole-7-carboxylate
CID 3491557
3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 122088799
1-(3-amino-3-sulfanylidenepropyl)-3-naphthalen-1-ylurea
CID 62667648
2-hydroxy-4-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107835055
3-[[2-(2-methoxyethyl)phenyl]carbamoylamino]propanoic acid
CID 102907015
1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea
CID 139042864
1-naphthalen-1-yl-3-[2-(propan-2-ylamino)ethyl]urea
CID 62664928

Frequently Asked Questions

What is the IUPAC name of 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid (CID 88582896) is 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid is O=Cc1c[nH]c2c(NC(=O)NCCC(=O)O)cccc12.
What is the InChIKey of 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid?
The InChIKey is BNOFWNMEBVKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-7-8-6-15-12-9(8)2-1-3-10(12)16-13(20)14-5-4-11(18)19/h1-3,6-7,15H,4-5H2,(H,18,19)(H2,14,16,20).
What are the key properties of 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid?
3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 88582896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).