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

C32H29F3N6O2 — CID 59804319

IUPAC3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H29F3N6O2/c1-40-10-12-41(13-11-40)26-15-20(14-21(16-26)32(33,34)35)30(42)38-24-5-2-4-23(17-24)37-25-7-8-27-28(18-22-6-3-9-36-22)31(43)39-29(27)19-25/h2-9,14-19,36-37H,10-13H2,1H3,(H,38,42)(H,39,43)/b28-18-
InChIKeyJECVRFZSSMBKTJ-VEILYXNESA-N
MW586.62 g/mol
LogP6.27
Rot. Bonds6

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

3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 59804319) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID59804319
Molecular FormulaC32H29F3N6O2
Molecular Weight586.62 g/mol
Exact Mass586.23
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H29F3N6O2/c1-40-10-12-41(13-11-40)26-15-20(14-21(16-26)32(33,34)35)30(42)38-24-5-2-4-23(17-24)37-25-7-8-27-28(18-22-6-3-9-36-22)31(43)39-29(27)19-25/h2-9,14-19,36-37H,10-13H2,1H3,(H,38,42)(H,39,43)/b28-18-
InChIKeyJECVRFZSSMBKTJ-VEILYXNESA-N
XLogP6.27
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 56.27
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 3-(4-methylpiperazin-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-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 59804319) is 3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is JECVRFZSSMBKTJ-VEILYXNESA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-40-10-12-41(13-11-40)26-15-20(14-21(16-26)32(33,34)35)30(42)38-24-5-2-4-23(17-24)37-25-7-8-27-28(18-22-6-3-9-36-22)31(43)39-29(27)19-25/h2-9,14-19,36-37H,10-13H2,1H3,(H,38,42)(H,39,43)/b28-18-.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylpiperazin-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 586.62 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-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 59804319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).