1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone

C29H32FN3O3 — CID 142151884

IUPAC1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone
SMILESCn1cc(-c2nc3ccc(CC(=O)N4CCC[C@H]4COC4CCCCC4)cc3o2)c2ccc(F)cc21
InChIInChI=1S/C29H32FN3O3/c1-32-17-24(23-11-10-20(30)16-26(23)32)29-31-25-12-9-19(14-27(25)36-29)15-28(34)33-13-5-6-21(33)18-35-22-7-3-2-4-8-22/h9-12,14,16-17,21-22H,2-8,13,15,18H2,1H3/t21-/m0/s1
InChIKeyBDDGQZDECPMMEZ-NRFANRHFSA-N
MW489.59 g/mol
LogP6.01
Rot. Bonds6

About 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone

1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone (PubChem CID 142151884) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone
PubChem CID142151884
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone
SMILESCn1cc(-c2nc3ccc(CC(=O)N4CCC[C@H]4COC4CCCCC4)cc3o2)c2ccc(F)cc21
InChIInChI=1S/C29H32FN3O3/c1-32-17-24(23-11-10-20(30)16-26(23)32)29-31-25-12-9-19(14-27(25)36-29)15-28(34)33-13-5-6-21(33)18-35-22-7-3-2-4-8-22/h9-12,14,16-17,21-22H,2-8,13,15,18H2,1H3/t21-/m0/s1
InChIKeyBDDGQZDECPMMEZ-NRFANRHFSA-N
XLogP6.01
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone (CID 142151884) is 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone is Cn1cc(-c2nc3ccc(CC(=O)N4CCC[C@H]4COC4CCCCC4)cc3o2)c2ccc(F)cc21.
What is the InChIKey of 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone?
The InChIKey is BDDGQZDECPMMEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-32-17-24(23-11-10-20(30)16-26(23)32)29-31-25-12-9-19(14-27(25)36-29)15-28(34)33-13-5-6-21(33)18-35-22-7-3-2-4-8-22/h9-12,14,16-17,21-22H,2-8,13,15,18H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone?
1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone has a molecular weight of 489.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclohexyloxymethyl)pyrrolidin-1-yl]-2-[2-(6-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]ethanone is sourced from PubChem (CID 142151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).