3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid

C13H14N2O5 — CID 126574372

IUPAC3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
SMILESCOc1ccc2c(c(CCC(=O)O)cn2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-14-7-8(3-6-11(16)17)12-9(14)4-5-10(20-2)13(12)15(18)19/h4-5,7H,3,6H2,1-2H3,(H,16,17)
InChIKeyBOIAYEQMVCVKHW-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.11
Rot. Bonds5

About 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid

3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 126574372) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
PubChem CID126574372
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid
SMILESCOc1ccc2c(c(CCC(=O)O)cn2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-14-7-8(3-6-11(16)17)12-9(14)4-5-10(20-2)13(12)15(18)19/h4-5,7H,3,6H2,1-2H3,(H,16,17)
InChIKeyBOIAYEQMVCVKHW-UHFFFAOYSA-N
XLogP2.11
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
4-amino-5-methoxy-1-methylindole-3-carbaldehyde;ethanol;5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde
CID 159830125
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
2-(4-methoxy-1-methylindol-3-yl)acetic acid
CID 82278588
tert-butyl 3-(2-acetamidoethyl)-5-methoxy-4-nitroindole-1-carboxylate
CID 10926927
4-(7-methoxy-1,4-dimethylindol-3-yl)butanoic acid
CID 82500843
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate
CID 11277005
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide
CID 10454621
2-(5-fluoro-4-methoxy-1-methylindol-3-yl)acetic acid
CID 58304033

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid (CID 126574372) is 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid is COc1ccc2c(c(CCC(=O)O)cn2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is BOIAYEQMVCVKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-14-7-8(3-6-11(16)17)12-9(14)4-5-10(20-2)13(12)15(18)19/h4-5,7H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid?
3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-methyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 126574372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).