N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine

C19H21N3O4 — CID 2251020

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O4/c1-25-18-9-14(17(22(23)24)10-19(18)26-2)11-20-8-7-13-12-21-16-6-4-3-5-15(13)16/h3-6,9-10,12,20-21H,7-8,11H2,1-2H3
InChIKeyLLQYHDWSRWJKMH-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.43
Rot. Bonds8

About N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine

N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 2251020) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID2251020
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H21N3O4/c1-25-18-9-14(17(22(23)24)10-19(18)26-2)11-20-8-7-13-12-21-16-6-4-3-5-15(13)16/h3-6,9-10,12,20-21H,7-8,11H2,1-2H3
InChIKeyLLQYHDWSRWJKMH-UHFFFAOYSA-N
XLogP3.43
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine (CID 2251020) is N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine is COc1cc(CNCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is LLQYHDWSRWJKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-18-9-14(17(22(23)24)10-19(18)26-2)11-20-8-7-13-12-21-16-6-4-3-5-15(13)16/h3-6,9-10,12,20-21H,7-8,11H2,1-2H3.
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine?
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 355.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 2251020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).