4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C34H33F3N6O2 — CID 66675641

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)C5=Cc4ccc[nH]4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H33F3N6O2/c1-2-42-13-15-43(16-14-42)21-23-9-8-22(17-30(23)34(35,36)37)32(44)40-26-6-3-5-25(18-26)39-27-10-11-28-29(19-24-7-4-12-38-24)33(45)41-31(28)20-27/h3-12,17-20,38-39H,2,13-16,21H2,1H3,(H,40,44)(H,41,45)
InChIKeyLYUNYSOIGILCOU-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.66
Rot. Bonds8

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66675641) has the molecular formula C34H33F3N6O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID66675641
Molecular FormulaC34H33F3N6O2
Molecular Weight614.67 g/mol
Exact Mass614.26
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)C5=Cc4ccc[nH]4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H33F3N6O2/c1-2-42-13-15-43(16-14-42)21-23-9-8-22(17-30(23)34(35,36)37)32(44)40-26-6-3-5-25(18-26)39-27-10-11-28-29(19-24-7-4-12-38-24)33(45)41-31(28)20-27/h3-12,17-20,38-39H,2,13-16,21H2,1H3,(H,40,44)(H,41,45)
InChIKeyLYUNYSOIGILCOU-UHFFFAOYSA-N
XLogP6.66
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 66675641) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)C5=Cc4ccc[nH]4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LYUNYSOIGILCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O2/c1-2-42-13-15-43(16-14-42)21-23-9-8-22(17-30(23)34(35,36)37)32(44)40-26-6-3-5-25(18-26)39-27-10-11-28-29(19-24-7-4-12-38-24)33(45)41-31(28)20-27/h3-12,17-20,38-39H,2,13-16,21H2,1H3,(H,40,44)(H,41,45).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 614.67 g/mol, XLogP of 6.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66675641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).