4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile

C22H24ClN3O2 — CID 129115143

IUPAC4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
SMILESCC(CC(=O)N1C2CC3C[C@H]1CC(O)(C3)C2)c1c(C#N)[nH]c2cccc(Cl)c12
InChIInChI=1S/C22H24ClN3O2/c1-12(20-18(11-24)25-17-4-2-3-16(23)21(17)20)5-19(27)26-14-6-13-7-15(26)10-22(28,8-13)9-14/h2-4,12-15,25,28H,5-10H2,1H3/t12?,13?,14-,15?,22?/m0/s1
InChIKeyALXWNFHGNCNJPS-FIYMWSCRSA-N
MW397.91 g/mol
LogP4.09
Rot. Bonds3

About 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile

4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile (PubChem CID 129115143) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
PubChem CID129115143
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
SMILESCC(CC(=O)N1C2CC3C[C@H]1CC(O)(C3)C2)c1c(C#N)[nH]c2cccc(Cl)c12
InChIInChI=1S/C22H24ClN3O2/c1-12(20-18(11-24)25-17-4-2-3-16(23)21(17)20)5-19(27)26-14-6-13-7-15(26)10-22(28,8-13)9-14/h2-4,12-15,25,28H,5-10H2,1H3/t12?,13?,14-,15?,22?/m0/s1
InChIKeyALXWNFHGNCNJPS-FIYMWSCRSA-N
XLogP4.09
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
The IUPAC name of 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile (CID 129115143) is 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile is CC(CC(=O)N1C2CC3C[C@H]1CC(O)(C3)C2)c1c(C#N)[nH]c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
The InChIKey is ALXWNFHGNCNJPS-FIYMWSCRSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-12(20-18(11-24)25-17-4-2-3-16(23)21(17)20)5-19(27)26-14-6-13-7-15(26)10-22(28,8-13)9-14/h2-4,12-15,25,28H,5-10H2,1H3/t12?,13?,14-,15?,22?/m0/s1.
What are the key properties of 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile?
4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[(1S)-5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl]-4-oxobutan-2-yl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 129115143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).