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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Related Compounds

4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
5-fluoro-2,3-dimethyl-4-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294067
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585667
4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 170000003
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide
CID 121293797
4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585770
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
but-2-ynamide;3-chloro-4-(cyclohexen-1-yl)-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585673
5-fluoro-2,3-dimethyl-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzothiazin-8-yl)-1H-indole-7-carboxamide
CID 121294063

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).