4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

C21H22FN3O2 — CID 121294175

IUPAC4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N1CCC(=Cc2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)CC1
InChIInChI=1S/C21H22FN3O2/c1-4-5-18(26)25-8-6-14(7-9-25)10-15-17(22)11-16(21(23)27)20-19(15)12(2)13(3)24-20/h10-11,24H,6-9H2,1-3H3,(H2,23,27)
InChIKeyHTBQAZUKMPRBQX-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.05
Rot. Bonds2

About 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 121294175) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID121294175
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N1CCC(=Cc2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)CC1
InChIInChI=1S/C21H22FN3O2/c1-4-5-18(26)25-8-6-14(7-9-25)10-15-17(22)11-16(21(23)27)20-19(15)12(2)13(3)24-20/h10-11,24H,6-9H2,1-3H3,(H2,23,27)
InChIKeyHTBQAZUKMPRBQX-UHFFFAOYSA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide (CID 121294175) is 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is CC#CC(=O)N1CCC(=Cc2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)CC1.
What is the InChIKey of 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is HTBQAZUKMPRBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-4-5-18(26)25-8-6-14(7-9-25)10-15-17(22)11-16(21(23)27)20-19(15)12(2)13(3)24-20/h10-11,24H,6-9H2,1-3H3,(H2,23,27).
What are the key properties of 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide?
4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 121294175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).