4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide

C22H19FN4O2 — CID 170000003

IUPAC4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N1CC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C#N)c23)=CC2(CC2)C1
InChIInChI=1S/C22H19FN4O2/c1-3-4-17(28)27-10-13(8-22(11-27)5-6-22)18-16(23)7-14(21(25)29)20-19(18)15(9-24)12(2)26-20/h7-8,26H,5-6,10-11H2,1-2H3,(H2,25,29)
InChIKeyCDXIOPZWVKNUAJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.62
Rot. Bonds2

About 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide

4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide (PubChem CID 170000003) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide
PubChem CID170000003
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N1CC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C#N)c23)=CC2(CC2)C1
InChIInChI=1S/C22H19FN4O2/c1-3-4-17(28)27-10-13(8-22(11-27)5-6-22)18-16(23)7-14(21(25)29)20-19(18)15(9-24)12(2)26-20/h7-8,26H,5-6,10-11H2,1-2H3,(H2,25,29)
InChIKeyCDXIOPZWVKNUAJ-UHFFFAOYSA-N
XLogP2.62
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[(1-but-2-ynoylpiperidin-4-ylidene)methyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294175
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-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide
CID 121293797
4-[(5S)-5-(but-2-ynoylamino)cyclohexen-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 164585831
5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid
CID 175764617
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585782
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 131747448
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 164585861
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
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
[3-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] carbamate
CID 175520280
4-[(3R)-3-(but-2-ynoylamino)cyclopentyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585667

Frequently Asked Questions

What is the IUPAC name of 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 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) is 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide is CC#CC(=O)N1CC(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C#N)c23)=CC2(CC2)C1.
What is the InChIKey of 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide?
The InChIKey is CDXIOPZWVKNUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-3-4-17(28)27-10-13(8-22(11-27)5-6-22)18-16(23)7-14(21(25)29)20-19(18)15(9-24)12(2)26-20/h7-8,26H,5-6,10-11H2,1-2H3,(H2,25,29).
What are the key properties of 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide?
4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-but-2-ynoyl-5-azaspiro[2.5]oct-7-en-7-yl)-3-cyano-5-fluoro-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 170000003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).