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

C29H29F3N4O4S — CID 10210486

IUPAC(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H29F3N4O4S/c1-17-25(33-18(2)26(17)28(38)36-11-9-35(3)10-12-36)15-23-22-14-21(7-8-24(22)34-27(23)37)41(39,40)16-19-5-4-6-20(13-19)29(30,31)32/h4-8,13-15,33H,9-12,16H2,1-3H3,(H,34,37)/b23-15-
InChIKeyLDMNDDJJKUFZNG-HAHDFKILSA-N
MW586.64 g/mol
LogP4.50
Rot. Bonds5

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one (PubChem CID 10210486) has the molecular formula C29H29F3N4O4S and a molecular weight of 586.64 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one
PubChem CID10210486
Molecular FormulaC29H29F3N4O4S
Molecular Weight586.64 g/mol
Exact Mass586.19
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H29F3N4O4S/c1-17-25(33-18(2)26(17)28(38)36-11-9-35(3)10-12-36)15-23-22-14-21(7-8-24(22)34-27(23)37)41(39,40)16-19-5-4-6-20(13-19)29(30,31)32/h4-8,13-15,33H,9-12,16H2,1-3H3,(H,34,37)/b23-15-
InChIKeyLDMNDDJJKUFZNG-HAHDFKILSA-N
XLogP4.50
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
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 (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one (CID 10210486) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?
The InChIKey is LDMNDDJJKUFZNG-HAHDFKILSA-N. The full InChI is InChI=1S/C29H29F3N4O4S/c1-17-25(33-18(2)26(17)28(38)36-11-9-35(3)10-12-36)15-23-22-14-21(7-8-24(22)34-27(23)37)41(39,40)16-19-5-4-6-20(13-19)29(30,31)32/h4-8,13-15,33H,9-12,16H2,1-3H3,(H,34,37)/b23-15-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one has a molecular weight of 586.64 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 10210486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).