2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine

C11H13N3O3 — CID 10934571

IUPAC2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
SMILESCOc1cc([N+](=O)[O-])c2[nH]cc(CCN)c2c1
InChIInChI=1S/C11H13N3O3/c1-17-8-4-9-7(2-3-12)6-13-11(9)10(5-8)14(15)16/h4-6,13H,2-3,12H2,1H3
InChIKeyLBKAQJNSXNJKTJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.59
Rot. Bonds4

About 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine

2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine (PubChem CID 10934571) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
PubChem CID10934571
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
SMILESCOc1cc([N+](=O)[O-])c2[nH]cc(CCN)c2c1
InChIInChI=1S/C11H13N3O3/c1-17-8-4-9-7(2-3-12)6-13-11(9)10(5-8)14(15)16/h4-6,13H,2-3,12H2,1H3
InChIKeyLBKAQJNSXNJKTJ-UHFFFAOYSA-N
XLogP1.59
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.59
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

2-(5-fluoro-7-nitro-1H-indol-3-yl)ethanamine
CID 164872786
3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
CID 171474994
2-(5-fluoro-7-methoxy-1H-indol-3-yl)ethanamine
CID 18702266
2-(3-nitro-1H-indol-7-yl)ethanamine
CID 83882305
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
6-fluoro-3-(methoxymethyl)-8-nitro-1H-quinolin-4-one
CID 139782460
7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 102417377
6-methoxy-8-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 102414836
N,N-diethyl-2-(7-fluoro-5-methoxy-1H-indol-3-yl)ethanamine
CID 166158001
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
6-methoxy-8-nitro-2-(trifluoromethyl)-1H-quinolin-4-one
CID 625643
N-[2-(7-fluoro-5-methoxy-1H-indol-3-yl)ethyl]-N-methylpropan-1-amine
CID 166158101

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine?
The IUPAC name of 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine (CID 10934571) is 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine.
What is the SMILES notation for 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine?
The canonical SMILES for 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine is COc1cc([N+](=O)[O-])c2[nH]cc(CCN)c2c1.
What is the InChIKey of 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine?
The InChIKey is LBKAQJNSXNJKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-17-8-4-9-7(2-3-12)6-13-11(9)10(5-8)14(15)16/h4-6,13H,2-3,12H2,1H3.
What are the key properties of 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine?
2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine has a molecular weight of 235.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 10934571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).