2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid

C19H17N3O7 — CID 141472165

IUPAC2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid
SMILESNC(=O)c1cc2ccc(OCC(=O)O)cc2n1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O7/c20-19(25)17-9-12-1-4-15(29-11-18(23)24)10-16(12)21(17)7-8-28-14-5-2-13(3-6-14)22(26)27/h1-6,9-10H,7-8,11H2,(H2,20,25)(H,23,24)
InChIKeyJTDMSBQVERATKB-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.19
Rot. Bonds9

About 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid

2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid (PubChem CID 141472165) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid
PubChem CID141472165
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid
SMILESNC(=O)c1cc2ccc(OCC(=O)O)cc2n1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O7/c20-19(25)17-9-12-1-4-15(29-11-18(23)24)10-16(12)21(17)7-8-28-14-5-2-13(3-6-14)22(26)27/h1-6,9-10H,7-8,11H2,(H2,20,25)(H,23,24)
InChIKeyJTDMSBQVERATKB-UHFFFAOYSA-N
XLogP2.19
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
3-(4-nitrophenoxy)propanoate
CID 6993075
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
N'-hydroxy-2-(4-nitrophenoxy)ethanimidamide
CID 17052821
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
3-hydroxy-5-(4-nitrophenoxy)pentanoic acid
CID 18767504
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
5-(2-methoxyethoxy)-1-(2-methoxyethyl)indole-2-carboxylic acid
CID 168741031
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
CID 31393044
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768

Frequently Asked Questions

What is the IUPAC name of 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid?
The IUPAC name of 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid (CID 141472165) is 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid?
The canonical SMILES for 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid is NC(=O)c1cc2ccc(OCC(=O)O)cc2n1CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid?
The InChIKey is JTDMSBQVERATKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c20-19(25)17-9-12-1-4-15(29-11-18(23)24)10-16(12)21(17)7-8-28-14-5-2-13(3-6-14)22(26)27/h1-6,9-10H,7-8,11H2,(H2,20,25)(H,23,24).
What are the key properties of 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid?
2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid has a molecular weight of 399.36 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamoyl-1-[2-(4-nitrophenoxy)ethyl]indol-6-yl]oxyacetic acid is sourced from PubChem (CID 141472165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).