1-[3-(2-methoxyethoxy)propyl]-5-nitroindole

C14H18N2O4 — CID 103413318

IUPAC1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
SMILESCOCCOCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H18N2O4/c1-19-9-10-20-8-2-6-15-7-5-12-11-13(16(17)18)3-4-14(12)15/h3-5,7,11H,2,6,8-10H2,1H3
InChIKeyZKLYAWQEGUYORJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.60
Rot. Bonds8

About 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole

1-[3-(2-methoxyethoxy)propyl]-5-nitroindole (PubChem CID 103413318) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
PubChem CID103413318
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
SMILESCOCCOCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H18N2O4/c1-19-9-10-20-8-2-6-15-7-5-12-11-13(16(17)18)3-4-14(12)15/h3-5,7,11H,2,6,8-10H2,1H3
InChIKeyZKLYAWQEGUYORJ-UHFFFAOYSA-N
XLogP2.60
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
1-(2-butoxyethyl)-5-nitroindole
CID 116619151
5-methoxy-1-[3-(2-methoxyethoxy)propyl]indole
CID 103413319
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
[1-[3-(2-methoxyethoxy)propyl]indol-5-yl]methanol
CID 103411232
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
1-(4-azidobutyl)-5-nitroindole
CID 123221033
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
CID 10940612

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole (CID 103413318) is 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole is COCCOCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole?
The InChIKey is ZKLYAWQEGUYORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-19-9-10-20-8-2-6-15-7-5-12-11-13(16(17)18)3-4-14(12)15/h3-5,7,11H,2,6,8-10H2,1H3.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole?
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole has a molecular weight of 278.31 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-5-nitroindole is sourced from PubChem (CID 103413318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).