ethyl 3-(7-nitroindol-1-yl)propanoate

C13H14N2O4 — CID 114935544

IUPACethyl 3-(7-nitroindol-1-yl)propanoate
SMILESCCOC(=O)CCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C13H14N2O4/c1-2-19-12(16)7-9-14-8-6-10-4-3-5-11(13(10)14)15(17)18/h3-6,8H,2,7,9H2,1H3
InChIKeySUQIHCOZZZDVOW-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-(7-nitroindol-1-yl)propanoate

ethyl 3-(7-nitroindol-1-yl)propanoate (PubChem CID 114935544) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 3-(7-nitroindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-nitroindol-1-yl)propanoate
PubChem CID114935544
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 3-(7-nitroindol-1-yl)propanoate
SMILESCCOC(=O)CCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C13H14N2O4/c1-2-19-12(16)7-9-14-8-6-10-4-3-5-11(13(10)14)15(17)18/h3-6,8H,2,7,9H2,1H3
InChIKeySUQIHCOZZZDVOW-UHFFFAOYSA-N
XLogP2.50
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
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

ethyl 3-(7-ethylindol-1-yl)propanoate
CID 43365480
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
N-cyclopropyl-3-(7-nitroindol-1-yl)propanamide
CID 114936168
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
1-but-3-enyl-7-nitroindole
CID 114936238
ethyl 6-(7-chloroindol-1-yl)hexanoate
CID 103474240
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-nitroindol-1-yl)propanoate?
The IUPAC name of ethyl 3-(7-nitroindol-1-yl)propanoate (CID 114935544) is ethyl 3-(7-nitroindol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-nitroindol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(7-nitroindol-1-yl)propanoate is CCOC(=O)CCn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of ethyl 3-(7-nitroindol-1-yl)propanoate?
The InChIKey is SUQIHCOZZZDVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-12(16)7-9-14-8-6-10-4-3-5-11(13(10)14)15(17)18/h3-6,8H,2,7,9H2,1H3.
What are the key properties of ethyl 3-(7-nitroindol-1-yl)propanoate?
ethyl 3-(7-nitroindol-1-yl)propanoate has a molecular weight of 262.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-nitroindol-1-yl)propanoate is sourced from PubChem (CID 114935544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).