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

C24H23F3N4O2 — CID 53385025

IUPAC4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCc2c[nH]c3ccccc23)ccc1Nc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4.C2HF3O2/c1-16-13-18(8-9-21(16)26-19-5-4-11-23-15-19)24-12-10-17-14-25-22-7-3-2-6-20(17)22;3-2(4,5)1(6)7/h2-9,11,13-15,24-26H,10,12H2,1H3;(H,6,7)
InChIKeyOTICTLZMTARFHQ-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.90
Rot. Bonds6

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

4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 53385025) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID53385025
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCc2c[nH]c3ccccc23)ccc1Nc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4.C2HF3O2/c1-16-13-18(8-9-21(16)26-19-5-4-11-23-15-19)24-12-10-17-14-25-22-7-3-2-6-20(17)22;3-2(4,5)1(6)7/h2-9,11,13-15,24-26H,10,12H2,1H3;(H,6,7)
InChIKeyOTICTLZMTARFHQ-UHFFFAOYSA-N
XLogP5.90
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Serdemetan
CID 11609586
Etryptamine Acetate
CID 8366
Indole, 3-(N-(3-pyridyl)formimidoyl)-
CID 52562
3-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-1H-indole
CID 2812866
N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 10172517
3-(pyridin-4-yl)-1H-indol-7-amine
CID 44410707
N-(1H-indol-3-ylmethyl)-N-methyl-2-phenylethanamine;oxalic acid
CID 6456344
Brevicarine
CID 5490034
Benzyl-(9H-beta-carbolin-6-yl)-amine
CID 364142
3-{[4-(substitutedphenyl/benzyl)piperazin1-yl]methyl}-1 H-indole, 1b
CID 56652454
2-(4-Fluorophenyl)-N-(3-Piperidin-4-Yl-1h-Indol-5-Yl)ethanamide
CID 75277373
4-(Dimethylamino)-N-[5-(1h-Indol-4-Yl)pyridin-3-Yl]butanamide
CID 91799244

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid (CID 53385025) is 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid is Cc1cc(NCCc2c[nH]c3ccccc23)ccc1Nc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is OTICTLZMTARFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C2HF3O2/c1-16-13-18(8-9-21(16)26-19-5-4-11-23-15-19)24-12-10-17-14-25-22-7-3-2-6-20(17)22;3-2(4,5)1(6)7/h2-9,11,13-15,24-26H,10,12H2,1H3;(H,6,7).
What are the key properties of 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-N-pyridin-3-ylbenzene-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).