2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile

C42H40F2N8O — CID 67627974

IUPAC2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C3CCN(CC(=O)Nc4ccc(F)cc4)C3)c2c1.N#Cc1ccc2[nH]cc(C3CCN(CCNc4cccc(F)c4)C3)c2c1
InChIInChI=1S/C21H19FN4O.C21H21FN4/c22-16-2-4-17(5-3-16)25-21(27)13-26-8-7-15(12-26)19-11-24-20-6-1-14(10-23)9-18(19)20;22-17-2-1-3-18(11-17)24-7-9-26-8-6-16(14-26)20-13-25-21-5-4-15(12-23)10-19(20)21/h1-6,9,11,15,24H,7-8,12-13H2,(H,25,27);1-5,10-11,13,16,24-25H,6-9,14H2
InChIKeyWBNWAPXZVUQVLQ-UHFFFAOYSA-N
MW710.83 g/mol
LogP7.69
Rot. Bonds9

About 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile

2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile (PubChem CID 67627974) has the molecular formula C42H40F2N8O and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile
PubChem CID67627974
Molecular FormulaC42H40F2N8O
Molecular Weight710.83 g/mol
Exact Mass710.33
IUPAC Name2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C3CCN(CC(=O)Nc4ccc(F)cc4)C3)c2c1.N#Cc1ccc2[nH]cc(C3CCN(CCNc4cccc(F)c4)C3)c2c1
InChIInChI=1S/C21H19FN4O.C21H21FN4/c22-16-2-4-17(5-3-16)25-21(27)13-26-8-7-15(12-26)19-11-24-20-6-1-14(10-23)9-18(19)20;22-17-2-1-3-18(11-17)24-7-9-26-8-6-16(14-26)20-13-25-21-5-4-15(12-23)10-19(20)21/h1-6,9,11,15,24H,7-8,12-13H2,(H,25,27);1-5,10-11,13,16,24-25H,6-9,14H2
InChIKeyWBNWAPXZVUQVLQ-UHFFFAOYSA-N
XLogP7.69
TPSA126.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile (CID 67627974) is 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C3CCN(CC(=O)Nc4ccc(F)cc4)C3)c2c1.N#Cc1ccc2[nH]cc(C3CCN(CCNc4cccc(F)c4)C3)c2c1.
What is the InChIKey of 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile?
The InChIKey is WBNWAPXZVUQVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O.C21H21FN4/c22-16-2-4-17(5-3-16)25-21(27)13-26-8-7-15(12-26)19-11-24-20-6-1-14(10-23)9-18(19)20;22-17-2-1-3-18(11-17)24-7-9-26-8-6-16(14-26)20-13-25-21-5-4-15(12-23)10-19(20)21/h1-6,9,11,15,24H,7-8,12-13H2,(H,25,27);1-5,10-11,13,16,24-25H,6-9,14H2.
What are the key properties of 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile?
2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile has a molecular weight of 710.83 g/mol, XLogP of 7.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide;3-[1-[2-(3-fluoroanilino)ethyl]pyrrolidin-3-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 67627974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).