N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol

C21H25N5O8 — CID 90472876

IUPACN,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
SMILESCCN(CC)CCc1c[nH]c2ccc(OC)cc12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O.C6H3N3O7/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10-11,16H,4-5,8-9H2,1-3H3;1-2,10H
InChIKeyDMEAYFKQQKGGSG-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.18
Rot. Bonds9

About N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol

N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol (PubChem CID 90472876) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
PubChem CID90472876
Molecular FormulaC21H25N5O8
Molecular Weight475.46 g/mol
Exact Mass475.17
IUPAC NameN,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
SMILESCCN(CC)CCc1c[nH]c2ccc(OC)cc12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O.C6H3N3O7/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10-11,16H,4-5,8-9H2,1-3H3;1-2,10H
InChIKeyDMEAYFKQQKGGSG-UHFFFAOYSA-N
XLogP4.18
TPSA177.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 74405227
3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
CID 166517333
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617
2,2,2-trifluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethanamine
CID 172624963
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24802109
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrate;hydrochloride
CID 71311787
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylcyclopropanamine
CID 67231451

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol?
The IUPAC name of N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol (CID 90472876) is N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol?
The canonical SMILES for N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol is CCN(CC)CCc1c[nH]c2ccc(OC)cc12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol?
The InChIKey is DMEAYFKQQKGGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C6H3N3O7/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10-11,16H,4-5,8-9H2,1-3H3;1-2,10H.
What are the key properties of N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol?
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol has a molecular weight of 475.46 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol is sourced from PubChem (CID 90472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).