2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

C29H31FN4O2 — CID 72637793

IUPAC2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCc1cc(CC(=O)N(C)C2CCN(C)CC2)c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)[nH]1
InChIInChI=1S/C29H31FN4O2/c1-18-15-19(16-27(35)34(3)20-11-13-33(2)14-12-20)26(31-18)17-23-28-22(21-7-4-5-9-24(21)30)8-6-10-25(28)32-29(23)36/h4-10,15,17,20,31H,11-14,16H2,1-3H3,(H,32,36)
InChIKeyCILQUPFIBIZVJC-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.72
Rot. Bonds5

About 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 72637793) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID72637793
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCc1cc(CC(=O)N(C)C2CCN(C)CC2)c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)[nH]1
InChIInChI=1S/C29H31FN4O2/c1-18-15-19(16-27(35)34(3)20-11-13-33(2)14-12-20)26(31-18)17-23-28-22(21-7-4-5-9-24(21)30)8-6-10-25(28)32-29(23)36/h4-10,15,17,20,31H,11-14,16H2,1-3H3,(H,32,36)
InChIKeyCILQUPFIBIZVJC-UHFFFAOYSA-N
XLogP4.72
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637782
(3Z)-4-(2-fluorophenyl)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;(3R)-3-hydroxypyrrolidine-1-carbaldehyde
CID 142153429
3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637754
3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 91245599
4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91571654
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
5-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-[2-(tetrazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72615520
2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 66608021
4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637705
2-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-N-piperidin-4-ylacetamide
CID 165060779
5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72637570

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (CID 72637793) is 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is Cc1cc(CC(=O)N(C)C2CCN(C)CC2)c(C=C2C(=O)Nc3cccc(-c4ccccc4F)c32)[nH]1.
What is the InChIKey of 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is CILQUPFIBIZVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-18-15-19(16-27(35)34(3)20-11-13-33(2)14-12-20)26(31-18)17-23-28-22(21-7-4-5-9-24(21)30)8-6-10-25(28)32-29(23)36/h4-10,15,17,20,31H,11-14,16H2,1-3H3,(H,32,36).
What are the key properties of 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 486.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 72637793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).