[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone

C22H28BrF2N3O2 — CID 67017928

IUPAC[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c3cc2Br)CC1
InChIInChI=1S/C22H28BrF2N3O2/c1-14(2)27-7-3-16(4-8-27)30-20-12-15-11-19(26-18(15)13-17(20)23)21(29)28-9-5-22(24,25)6-10-28/h11-14,16,26H,3-10H2,1-2H3
InChIKeySXDZKRORWQUECN-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.05
Rot. Bonds4

About [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone

[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 67017928) has the molecular formula C22H28BrF2N3O2 and a molecular weight of 484.39 g/mol. Its IUPAC name is [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID67017928
Molecular FormulaC22H28BrF2N3O2
Molecular Weight484.39 g/mol
Exact Mass483.13
IUPAC Name[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c3cc2Br)CC1
InChIInChI=1S/C22H28BrF2N3O2/c1-14(2)27-7-3-16(4-8-27)30-20-12-15-11-19(26-18(15)13-17(20)23)21(29)28-9-5-22(24,25)6-10-28/h11-14,16,26H,3-10H2,1-2H3
InChIKeySXDZKRORWQUECN-UHFFFAOYSA-N
XLogP5.05
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 67017928) is [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone is CC(C)N1CCC(Oc2cc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c3cc2Br)CC1.
What is the InChIKey of [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is SXDZKRORWQUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF2N3O2/c1-14(2)27-7-3-16(4-8-27)30-20-12-15-11-19(26-18(15)13-17(20)23)21(29)28-9-5-22(24,25)6-10-28/h11-14,16,26H,3-10H2,1-2H3.
What are the key properties of [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 484.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 67017928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).