(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one

C24H29FN4O4S — CID 59986984

IUPAC(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1S(=O)(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H29FN4O4S/c1-15-22(14-20-19-13-17(25)3-4-21(19)27-24(20)30)26-16(2)23(15)34(31,32)29-7-5-18(6-8-29)28-9-11-33-12-10-28/h3-4,13-14,18,26H,5-12H2,1-2H3,(H,27,30)/b20-14-
InChIKeyQFJDPNHHCMBCOY-ZHZULCJRSA-N
MW488.59 g/mol
LogP2.75
Rot. Bonds4

About (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 59986984) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID59986984
Molecular FormulaC24H29FN4O4S
Molecular Weight488.59 g/mol
Exact Mass488.19
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1S(=O)(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H29FN4O4S/c1-15-22(14-20-19-13-17(25)3-4-21(19)27-24(20)30)26-16(2)23(15)34(31,32)29-7-5-18(6-8-29)28-9-11-33-12-10-28/h3-4,13-14,18,26H,5-12H2,1-2H3,(H,27,30)/b20-14-
InChIKeyQFJDPNHHCMBCOY-ZHZULCJRSA-N
XLogP2.75
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 59986984) is (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1S(=O)(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is QFJDPNHHCMBCOY-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c1-15-22(14-20-19-13-17(25)3-4-21(19)27-24(20)30)26-16(2)23(15)34(31,32)29-7-5-18(6-8-29)28-9-11-33-12-10-28/h3-4,13-14,18,26H,5-12H2,1-2H3,(H,27,30)/b20-14-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 488.59 g/mol, XLogP of 2.75, 4 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-morpholin-4-ylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 59986984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).