1-(3,3-diethoxypropyl)-7-nitroindole

C15H20N2O4 — CID 114936003

IUPAC1-(3,3-diethoxypropyl)-7-nitroindole
SMILESCCOC(CCn1ccc2cccc([N+](=O)[O-])c21)OCC
InChIInChI=1S/C15H20N2O4/c1-3-20-14(21-4-2)9-11-16-10-8-12-6-5-7-13(15(12)16)17(18)19/h5-8,10,14H,3-4,9,11H2,1-2H3
InChIKeyMHXFFDMMOIGGJG-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.34
Rot. Bonds8

About 1-(3,3-diethoxypropyl)-7-nitroindole

1-(3,3-diethoxypropyl)-7-nitroindole (PubChem CID 114936003) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-(3,3-diethoxypropyl)-7-nitroindole.

Molecular Properties

Compound Name1-(3,3-diethoxypropyl)-7-nitroindole
PubChem CID114936003
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1-(3,3-diethoxypropyl)-7-nitroindole
SMILESCCOC(CCn1ccc2cccc([N+](=O)[O-])c21)OCC
InChIInChI=1S/C15H20N2O4/c1-3-20-14(21-4-2)9-11-16-10-8-12-6-5-7-13(15(12)16)17(18)19/h5-8,10,14H,3-4,9,11H2,1-2H3
InChIKeyMHXFFDMMOIGGJG-UHFFFAOYSA-N
XLogP3.34
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-nitroindol-1-yl)propanoate
CID 114935544
1-but-3-enyl-7-nitroindole
CID 114936238
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
ethyl formate;1-(methoxymethyl)-7-nitroindole
CID 174597081
N-cyclopropyl-3-(7-nitroindol-1-yl)propanamide
CID 114936168
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
1-[2-(1-methylpyrazol-4-yl)ethyl]-7-nitroindole
CID 103015566
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropyl)-7-nitroindole?
The IUPAC name of 1-(3,3-diethoxypropyl)-7-nitroindole (CID 114936003) is 1-(3,3-diethoxypropyl)-7-nitroindole.
What is the SMILES notation for 1-(3,3-diethoxypropyl)-7-nitroindole?
The canonical SMILES for 1-(3,3-diethoxypropyl)-7-nitroindole is CCOC(CCn1ccc2cccc([N+](=O)[O-])c21)OCC.
What is the InChIKey of 1-(3,3-diethoxypropyl)-7-nitroindole?
The InChIKey is MHXFFDMMOIGGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-20-14(21-4-2)9-11-16-10-8-12-6-5-7-13(15(12)16)17(18)19/h5-8,10,14H,3-4,9,11H2,1-2H3.
What are the key properties of 1-(3,3-diethoxypropyl)-7-nitroindole?
1-(3,3-diethoxypropyl)-7-nitroindole has a molecular weight of 292.34 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropyl)-7-nitroindole is sourced from PubChem (CID 114936003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).