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

C26H31FN4O3 — CID 10298637

IUPAC(3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-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(CN2CCOCC2)CC1
InChIInChI=1S/C26H31FN4O3/c1-16-23(14-21-20-13-19(27)3-4-22(20)29-25(21)32)28-17(2)24(16)26(33)31-7-5-18(6-8-31)15-30-9-11-34-12-10-30/h3-4,13-14,18,28H,5-12,15H2,1-2H3,(H,29,32)/b21-14-
InChIKeyHJNGKRIDXUUNQS-STZFKDTASA-N
MW466.56 g/mol
LogP3.45
Rot. Bonds4

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

(3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 10298637) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID10298637
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-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(CN2CCOCC2)CC1
InChIInChI=1S/C26H31FN4O3/c1-16-23(14-21-20-13-19(27)3-4-22(20)29-25(21)32)28-17(2)24(16)26(33)31-7-5-18(6-8-31)15-30-9-11-34-12-10-30/h3-4,13-14,18,28H,5-12,15H2,1-2H3,(H,29,32)/b21-14-
InChIKeyHJNGKRIDXUUNQS-STZFKDTASA-N
XLogP3.45
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.45
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-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one with MolForge

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5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 10298637) is (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-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-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-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(CN2CCOCC2)CC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is HJNGKRIDXUUNQS-STZFKDTASA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-16-23(14-21-20-13-19(27)3-4-22(20)29-25(21)32)28-17(2)24(16)26(33)31-7-5-18(6-8-31)15-30-9-11-34-12-10-30/h3-4,13-14,18,28H,5-12,15H2,1-2H3,(H,29,32)/b21-14-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 466.56 g/mol, XLogP of 3.45, 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-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 10298637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).