1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid

C24H22F3N3O2 — CID 53385238

IUPAC1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C22H21N3.C2HF3O2/c1-2-6-19(7-3-1)25-20-12-10-18(11-13-20)23-15-14-17-16-24-22-9-5-4-8-21(17)22;3-2(4,5)1(6)7/h1-13,16,23-25H,14-15H2;(H,6,7)
InChIKeyLUYNMVCLKJTIKV-UHFFFAOYSA-N
MW441.45 g/mol
LogP6.20
Rot. Bonds6

About 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid

1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 53385238) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID53385238
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C22H21N3.C2HF3O2/c1-2-6-19(7-3-1)25-20-12-10-18(11-13-20)23-15-14-17-16-24-22-9-5-4-8-21(17)22;3-2(4,5)1(6)7/h1-13,16,23-25H,14-15H2;(H,6,7)
InChIKeyLUYNMVCLKJTIKV-UHFFFAOYSA-N
XLogP6.20
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid (CID 53385238) is 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Nc2ccc(NCCc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is LUYNMVCLKJTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.C2HF3O2/c1-2-6-19(7-3-1)25-20-12-10-18(11-13-20)23-15-14-17-16-24-22-9-5-4-8-21(17)22;3-2(4,5)1(6)7/h1-13,16,23-25H,14-15H2;(H,6,7).
What are the key properties of 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1H-indol-3-yl)ethyl]-4-N-phenylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).