3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid

C12H12N2O5 — CID 126583909

IUPAC3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc2[nH]cc(CCC(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-19-9-4-3-8-11(12(9)14(17)18)7(6-13-8)2-5-10(15)16/h3-4,6,13H,2,5H2,1H3,(H,15,16)
InChIKeyVBVWZOCKRSZJEY-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.10
Rot. Bonds5

About 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid

3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 126583909) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID126583909
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc2[nH]cc(CCC(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-19-9-4-3-8-11(12(9)14(17)18)7(6-13-8)2-5-10(15)16/h3-4,6,13H,2,5H2,1H3,(H,15,16)
InChIKeyVBVWZOCKRSZJEY-UHFFFAOYSA-N
XLogP2.10
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 126574372
3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
CID 82499552
3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
CID 96598099
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
CID 126583713
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid (CID 126583909) is 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid is COc1ccc2[nH]cc(CCC(=O)O)c2c1[N+](=O)[O-].
What is the InChIKey of 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is VBVWZOCKRSZJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-9-4-3-8-11(12(9)14(17)18)7(6-13-8)2-5-10(15)16/h3-4,6,13H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid?
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 264.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 126583909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).