1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine

C34H28F6N4O2 — CID 155314949

IUPAC1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(C(F)(F)F)c2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13F3N2O2.C17H15F3N2/c1-2-21-15-7-6-14(22(23)24)9-12(15)10-16(21)11-4-3-5-13(8-11)17(18,19)20;1-2-22-15-7-6-14(21)9-12(15)10-16(22)11-4-3-5-13(8-11)17(18,19)20/h3-10H,2H2,1H3;3-10H,2,21H2,1H3
InChIKeyMWZYPXJKJNCWJV-UHFFFAOYSA-N
MW638.61 g/mol
LogP10.18
Rot. Bonds5

About 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine

1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine (PubChem CID 155314949) has the molecular formula C34H28F6N4O2 and a molecular weight of 638.61 g/mol. Its IUPAC name is 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine.

Molecular Properties

Compound Name1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine
PubChem CID155314949
Molecular FormulaC34H28F6N4O2
Molecular Weight638.61 g/mol
Exact Mass638.21
IUPAC Name1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(C(F)(F)F)c2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13F3N2O2.C17H15F3N2/c1-2-21-15-7-6-14(22(23)24)9-12(15)10-16(21)11-4-3-5-13(8-11)17(18,19)20;1-2-22-15-7-6-14(21)9-12(15)10-16(22)11-4-3-5-13(8-11)17(18,19)20/h3-10H,2H2,1H3;3-10H,2,21H2,1H3
InChIKeyMWZYPXJKJNCWJV-UHFFFAOYSA-N
XLogP10.18
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine?
The IUPAC name of 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine (CID 155314949) is 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine.
What is the SMILES notation for 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine?
The canonical SMILES for 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine is CCn1c(-c2cccc(C(F)(F)F)c2)cc2cc(N)ccc21.CCn1c(-c2cccc(C(F)(F)F)c2)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine?
The InChIKey is MWZYPXJKJNCWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2.C17H15F3N2/c1-2-21-15-7-6-14(22(23)24)9-12(15)10-16(21)11-4-3-5-13(8-11)17(18,19)20;1-2-22-15-7-6-14(21)9-12(15)10-16(22)11-4-3-5-13(8-11)17(18,19)20/h3-10H,2H2,1H3;3-10H,2,21H2,1H3.
What are the key properties of 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine?
1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine has a molecular weight of 638.61 g/mol, XLogP of 10.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-nitro-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine is sourced from PubChem (CID 155314949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).