1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

C37H42F2N2O3 — CID 159138271

IUPAC1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESC=C(OC(C)(C)C)N1CCC(Oc2ccc3c(C(=O)CCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)C1
InChIInChI=1S/C37H42F2N2O3/c1-24(2)36-35(34(42)17-13-26-12-16-31(38)32(39)20-26)30-15-14-28(21-33(30)41(36)22-27-10-8-7-9-11-27)43-29-18-19-40(23-29)25(3)44-37(4,5)6/h7-12,14-16,20-21,24,29H,3,13,17-19,22-23H2,1-2,4-6H3
InChIKeyVXFHIYBKMXAFPA-UHFFFAOYSA-N
MW600.75 g/mol
LogP8.65
Rot. Bonds11

About 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 159138271) has the molecular formula C37H42F2N2O3 and a molecular weight of 600.75 g/mol. Its IUPAC name is 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID159138271
Molecular FormulaC37H42F2N2O3
Molecular Weight600.75 g/mol
Exact Mass600.32
IUPAC Name1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESC=C(OC(C)(C)C)N1CCC(Oc2ccc3c(C(=O)CCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)C1
InChIInChI=1S/C37H42F2N2O3/c1-24(2)36-35(34(42)17-13-26-12-16-31(38)32(39)20-26)30-15-14-28(21-33(30)41(36)22-27-10-8-7-9-11-27)43-29-18-19-40(23-29)25(3)44-37(4,5)6/h7-12,14-16,20-21,24,29H,3,13,17-19,22-23H2,1-2,4-6H3
InChIKeyVXFHIYBKMXAFPA-UHFFFAOYSA-N
XLogP8.65
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 159138271) is 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is C=C(OC(C)(C)C)N1CCC(Oc2ccc3c(C(=O)CCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)C1.
What is the InChIKey of 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is VXFHIYBKMXAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N2O3/c1-24(2)36-35(34(42)17-13-26-12-16-31(38)32(39)20-26)30-15-14-28(21-33(30)41(36)22-27-10-8-7-9-11-27)43-29-18-19-40(23-29)25(3)44-37(4,5)6/h7-12,14-16,20-21,24,29H,3,13,17-19,22-23H2,1-2,4-6H3.
What are the key properties of 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 600.75 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-3-yl]oxy-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 159138271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).