(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one

C25H29FN4O3 — CID 10138918

IUPAC(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCOCC1
InChIInChI=1S/C25H29FN4O3/c1-15-22(13-20-19-12-17(26)5-6-21(19)28-24(20)31)27-16(2)23(15)25(32)30-7-3-4-18(30)14-29-8-10-33-11-9-29/h5-6,12-13,18,27H,3-4,7-11,14H2,1-2H3,(H,28,31)/b20-13-/t18-/m0/s1
InChIKeyVGDJWLUKAMKNAK-YNGKYYQNSA-N
MW452.53 g/mol
LogP3.20
Rot. Bonds4

About (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 10138918) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID10138918
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCOCC1
InChIInChI=1S/C25H29FN4O3/c1-15-22(13-20-19-12-17(26)5-6-21(19)28-24(20)31)27-16(2)23(15)25(32)30-7-3-4-18(30)14-29-8-10-33-11-9-29/h5-6,12-13,18,27H,3-4,7-11,14H2,1-2H3,(H,28,31)/b20-13-/t18-/m0/s1
InChIKeyVGDJWLUKAMKNAK-YNGKYYQNSA-N
XLogP3.20
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-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-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 10138918) is (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCOCC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is VGDJWLUKAMKNAK-YNGKYYQNSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-15-22(13-20-19-12-17(26)5-6-21(19)28-24(20)31)27-16(2)23(15)25(32)30-7-3-4-18(30)14-29-8-10-33-11-9-29/h5-6,12-13,18,27H,3-4,7-11,14H2,1-2H3,(H,28,31)/b20-13-/t18-/m0/s1.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 452.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 10138918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).