N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

C20H20F3N3O4 — CID 71148613

IUPACN-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O2.C2HF3O2/c1-3-19-12-17-18(13-7-5-4-6-8-13)15-11-14(21(22)23)9-10-16(15)20(17)2;3-2(4,5)1(6)7/h4-11,19H,3,12H2,1-2H3;(H,6,7)
InChIKeyVAZYPMMXNVAJCM-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.50
Rot. Bonds5

About N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 71148613) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID71148613
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC NameN-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCCNCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O2.C2HF3O2/c1-3-19-12-17-18(13-7-5-4-6-8-13)15-11-14(21(22)23)9-10-16(15)20(17)2;3-2(4,5)1(6)7/h4-11,19H,3,12H2,1-2H3;(H,6,7)
InChIKeyVAZYPMMXNVAJCM-UHFFFAOYSA-N
XLogP4.50
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
CID 13071415
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide
CID 154386165
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
CID 2056684
(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056685
(2S)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056683

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 71148613) is N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is CCNCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VAZYPMMXNVAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C2HF3O2/c1-3-19-12-17-18(13-7-5-4-6-8-13)15-11-14(21(22)23)9-10-16(15)20(17)2;3-2(4,5)1(6)7/h4-11,19H,3,12H2,1-2H3;(H,6,7).
What are the key properties of N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 423.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71148613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).