4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile

C27H25FN4O — CID 175215229

IUPAC4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc3cc(N4CCCC(N)C4)ccc3n2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C27H25FN4O/c1-33-27-11-6-19(14-24(27)28)26-15-20-13-23(31-12-2-3-21(30)17-31)9-10-25(20)32(26)22-7-4-18(16-29)5-8-22/h4-11,13-15,21H,2-3,12,17,30H2,1H3
InChIKeyBQPHAJYMGWPUEJ-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.24
Rot. Bonds4

About 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile

4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile (PubChem CID 175215229) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
PubChem CID175215229
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc3cc(N4CCCC(N)C4)ccc3n2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C27H25FN4O/c1-33-27-11-6-19(14-24(27)28)26-15-20-13-23(31-12-2-3-21(30)17-31)9-10-25(20)32(26)22-7-4-18(16-29)5-8-22/h4-11,13-15,21H,2-3,12,17,30H2,1H3
InChIKeyBQPHAJYMGWPUEJ-UHFFFAOYSA-N
XLogP5.24
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile (CID 175215229) is 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile is COc1ccc(-c2cc3cc(N4CCCC(N)C4)ccc3n2-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
The InChIKey is BQPHAJYMGWPUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-33-27-11-6-19(14-24(27)28)26-15-20-13-23(31-12-2-3-21(30)17-31)9-10-25(20)32(26)22-7-4-18(16-29)5-8-22/h4-11,13-15,21H,2-3,12,17,30H2,1H3.
What are the key properties of 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 175215229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).