1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone

C22H28FN3O2 — CID 176933666

IUPAC1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2cc(C(C)C)c3cc(C(=O)N4CCC4)[nH]c3c2F)C1
InChIInChI=1S/C22H28FN3O2/c1-13(2)16-10-17(15-6-4-7-26(12-15)14(3)27)20(23)21-18(16)11-19(24-21)22(28)25-8-5-9-25/h10-11,13,15,24H,4-9,12H2,1-3H3/t15-/m1/s1
InChIKeyOIFAKNXJEBEQEM-OAHLLOKOSA-N
MW385.48 g/mol
LogP4.00
Rot. Bonds3

About 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone

1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone (PubChem CID 176933666) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone
PubChem CID176933666
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2cc(C(C)C)c3cc(C(=O)N4CCC4)[nH]c3c2F)C1
InChIInChI=1S/C22H28FN3O2/c1-13(2)16-10-17(15-6-4-7-26(12-15)14(3)27)20(23)21-18(16)11-19(24-21)22(28)25-8-5-9-25/h10-11,13,15,24H,4-9,12H2,1-3H3/t15-/m1/s1
InChIKeyOIFAKNXJEBEQEM-OAHLLOKOSA-N
XLogP4.00
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone (CID 176933666) is 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](c2cc(C(C)C)c3cc(C(=O)N4CCC4)[nH]c3c2F)C1.
What is the InChIKey of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone?
The InChIKey is OIFAKNXJEBEQEM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-13(2)16-10-17(15-6-4-7-26(12-15)14(3)27)20(23)21-18(16)11-19(24-21)22(28)25-8-5-9-25/h10-11,13,15,24H,4-9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone?
1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone has a molecular weight of 385.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(azetidine-1-carbonyl)-7-fluoro-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 176933666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).