2-(1-methyl-3-nitroindol-4-yl)ethanamine

C11H13N3O2 — CID 83888685

IUPAC2-(1-methyl-3-nitroindol-4-yl)ethanamine
SMILESCn1cc([N+](=O)[O-])c2c(CCN)cccc21
InChIInChI=1S/C11H13N3O2/c1-13-7-10(14(15)16)11-8(5-6-12)3-2-4-9(11)13/h2-4,7H,5-6,12H2,1H3
InChIKeyBYEIDQAIASTEDQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.59
Rot. Bonds3

About 2-(1-methyl-3-nitroindol-4-yl)ethanamine

2-(1-methyl-3-nitroindol-4-yl)ethanamine (PubChem CID 83888685) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(1-methyl-3-nitroindol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1-methyl-3-nitroindol-4-yl)ethanamine
PubChem CID83888685
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-(1-methyl-3-nitroindol-4-yl)ethanamine
SMILESCn1cc([N+](=O)[O-])c2c(CCN)cccc21
InChIInChI=1S/C11H13N3O2/c1-13-7-10(14(15)16)11-8(5-6-12)3-2-4-9(11)13/h2-4,7H,5-6,12H2,1H3
InChIKeyBYEIDQAIASTEDQ-UHFFFAOYSA-N
XLogP1.59
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-methyl-3-nitroindol-7-yl)methanamine
CID 83882353
(3-ethyl-1-methylindol-4-yl)methanamine
CID 115017614
2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
2-(3-nitro-1H-indol-7-yl)ethanamine
CID 83882305
3-(2-nitrophenyl)propan-1-amine
CID 15715793
2-(1-methyl-3-nitroindol-7-yl)acetaldehyde
CID 83887938
O-[2-(3-chloro-1-methylindol-4-yl)ethyl]hydroxylamine
CID 117322623
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
4-fluoro-1-[2-(2-nitrophenyl)ethyl]indole
CID 82783089
3-(4-methoxy-1-methylindol-3-yl)propan-1-amine
CID 82278662
3-iodo-1,4-dimethyl-5-nitroindole
CID 118865624
2-(1,3-dimethylindol-4-yl)-N-methylethanamine
CID 117204456

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-nitroindol-4-yl)ethanamine?
The IUPAC name of 2-(1-methyl-3-nitroindol-4-yl)ethanamine (CID 83888685) is 2-(1-methyl-3-nitroindol-4-yl)ethanamine.
What is the SMILES notation for 2-(1-methyl-3-nitroindol-4-yl)ethanamine?
The canonical SMILES for 2-(1-methyl-3-nitroindol-4-yl)ethanamine is Cn1cc([N+](=O)[O-])c2c(CCN)cccc21.
What is the InChIKey of 2-(1-methyl-3-nitroindol-4-yl)ethanamine?
The InChIKey is BYEIDQAIASTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-7-10(14(15)16)11-8(5-6-12)3-2-4-9(11)13/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 2-(1-methyl-3-nitroindol-4-yl)ethanamine?
2-(1-methyl-3-nitroindol-4-yl)ethanamine has a molecular weight of 219.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-nitroindol-4-yl)ethanamine is sourced from PubChem (CID 83888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).