3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 59804374) has the molecular formula C33H31F3N6O3 and a molecular weight of 616.64 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID	59804374
Molecular Formula	C33H31F3N6O3
Molecular Weight	616.64 g/mol
Exact Mass	616.24
IUPAC Name	3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILES	O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCN(CCO)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChI	InChI=1S/C33H31F3N6O3/c34-33(35,36)22-15-21(16-27(17-22)42-11-9-41(10-12-42)13-14-43)31(44)39-25-4-1-3-24(18-25)38-26-6-7-28-29(19-23-5-2-8-37-23)32(45)40-30(28)20-26/h1-8,15-20,37-38,43H,9-14H2,(H,39,44)(H,40,45)/b29-19-
InChIKey	ROGVCVXQLSVUBO-CEUNXORHSA-N
XLogP	5.64
TPSA	112.73 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 59804374) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCN(CCO)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1.

What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is ROGVCVXQLSVUBO-CEUNXORHSA-N. The full InChI is InChI=1S/C33H31F3N6O3/c34-33(35,36)22-15-21(16-27(17-22)42-11-9-41(10-12-42)13-14-43)31(44)39-25-4-1-3-24(18-25)38-26-6-7-28-29(19-23-5-2-8-37-23)32(45)40-30(28)20-26/h1-8,15-20,37-38,43H,9-14H2,(H,39,44)(H,40,45)/b29-19-.

What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 616.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59804374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).