5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

About 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 85327981) has the molecular formula C30H28F6N4O4S and a molecular weight of 654.63 g/mol. Its IUPAC name is 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name	5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID	85327981
Molecular Formula	C30H28F6N4O4S
Molecular Weight	654.63 g/mol
Exact Mass	654.17
IUPAC Name	5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILES	Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChI	InChI=1S/C30H28F6N4O4S/c1-16-25(37-17(2)26(16)28(42)40-10-8-39(3)9-11-40)14-22-21-13-20(6-7-24(21)38-27(22)41)45(43,44)15-18-4-5-19(29(31,32)33)12-23(18)30(34,35)36/h4-7,12-14,37H,8-11,15H2,1-3H3,(H,38,41)
InChIKey	ZUUKOCSAWDRBMM-UHFFFAOYSA-N
XLogP	5.52
TPSA	102.58 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 85327981) is 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(C)c1C(=O)N1CCN(C)CC1.

What is the InChIKey of 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is ZUUKOCSAWDRBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O4S/c1-16-25(37-17(2)26(16)28(42)40-10-8-39(3)9-11-40)14-22-21-13-20(6-7-24(21)38-27(22)41)45(43,44)15-18-4-5-19(29(31,32)33)12-23(18)30(34,35)36/h4-7,12-14,37H,8-11,15H2,1-3H3,(H,38,41).

What are the key properties of 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 654.63 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 85327981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).