methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate

C22H21F2N3O3 — CID 175520282

IUPACmethyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate
SMILESCC#CC(=O)NC1CCCC(c2c(F)c(F)c(C(=O)OC)c3[nH]c(C)c(C#N)c23)C1
InChIInChI=1S/C22H21F2N3O3/c1-4-6-15(28)27-13-8-5-7-12(9-13)16-17-14(10-25)11(2)26-21(17)18(22(29)30-3)20(24)19(16)23/h12-13,26H,5,7-9H2,1-3H3,(H,27,28)
InChIKeyBBXZZFHUPYCRNH-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.58
Rot. Bonds3

About methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate

methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate (PubChem CID 175520282) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate
PubChem CID175520282
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Namemethyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate
SMILESCC#CC(=O)NC1CCCC(c2c(F)c(F)c(C(=O)OC)c3[nH]c(C)c(C#N)c23)C1
InChIInChI=1S/C22H21F2N3O3/c1-4-6-15(28)27-13-8-5-7-12(9-13)16-17-14(10-25)11(2)26-21(17)18(22(29)30-3)20(24)19(16)23/h12-13,26H,5,7-9H2,1-3H3,(H,27,28)
InChIKeyBBXZZFHUPYCRNH-UHFFFAOYSA-N
XLogP3.58
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate?
The IUPAC name of methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate (CID 175520282) is methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate?
The canonical SMILES for methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate is CC#CC(=O)NC1CCCC(c2c(F)c(F)c(C(=O)OC)c3[nH]c(C)c(C#N)c23)C1.
What is the InChIKey of methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate?
The InChIKey is BBXZZFHUPYCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-4-6-15(28)27-13-8-5-7-12(9-13)16-17-14(10-25)11(2)26-21(17)18(22(29)30-3)20(24)19(16)23/h12-13,26H,5,7-9H2,1-3H3,(H,27,28).
What are the key properties of methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate?
methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(but-2-ynoylamino)cyclohexyl]-3-cyano-5,6-difluoro-2-methyl-1H-indole-7-carboxylate is sourced from PubChem (CID 175520282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).