1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride

C30H28ClF3N4O2 — CID 67706124

IUPAC1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCl.NC1C(Cc2c[nH]c3ccccc23)N(C(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C30H27F3N4O2.ClH/c31-30(32,33)23-10-6-9-21(17-23)29(39)36-15-16-37(27(38)14-13-20-7-2-1-3-8-20)28(34)26(36)18-22-19-35-25-12-5-4-11-24(22)25;/h1-14,17,19,26,28,35H,15-16,18,34H2;1H
InChIKeyPIKFGTNZABRHTN-UHFFFAOYSA-N
MW569.03 g/mol
LogP5.50
Rot. Bonds5

About 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride

1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride (PubChem CID 67706124) has the molecular formula C30H28ClF3N4O2 and a molecular weight of 569.03 g/mol. Its IUPAC name is 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
PubChem CID67706124
Molecular FormulaC30H28ClF3N4O2
Molecular Weight569.03 g/mol
Exact Mass568.19
IUPAC Name1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCl.NC1C(Cc2c[nH]c3ccccc23)N(C(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C30H27F3N4O2.ClH/c31-30(32,33)23-10-6-9-21(17-23)29(39)36-15-16-37(27(38)14-13-20-7-2-1-3-8-20)28(34)26(36)18-22-19-35-25-12-5-4-11-24(22)25;/h1-14,17,19,26,28,35H,15-16,18,34H2;1H
InChIKeyPIKFGTNZABRHTN-UHFFFAOYSA-N
XLogP5.50
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 67596923
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113086455
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 85070946
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride (CID 67706124) is 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride is Cl.NC1C(Cc2c[nH]c3ccccc23)N(C(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is PIKFGTNZABRHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O2.ClH/c31-30(32,33)23-10-6-9-21(17-23)29(39)36-15-16-37(27(38)14-13-20-7-2-1-3-8-20)28(34)26(36)18-22-19-35-25-12-5-4-11-24(22)25;/h1-14,17,19,26,28,35H,15-16,18,34H2;1H.
What are the key properties of 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 569.03 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 67706124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).