1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate

C29H26F4N2O3 — CID 11466644

IUPAC1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate
SMILESCC(CN1CCC2(CC1)CN(C(=O)c1ccc(F)c(F)c1)c1ccccc12)OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C29H26F4N2O3/c1-18(38-28(37)20-7-9-23(31)25(33)15-20)16-34-12-10-29(11-13-34)17-35(26-5-3-2-4-21(26)29)27(36)19-6-8-22(30)24(32)14-19/h2-9,14-15,18H,10-13,16-17H2,1H3
InChIKeyPIEGZIOIPQELGM-UHFFFAOYSA-N
MW526.53 g/mol
LogP5.48
Rot. Bonds5

About 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate

1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate (PubChem CID 11466644) has the molecular formula C29H26F4N2O3 and a molecular weight of 526.53 g/mol. Its IUPAC name is 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate.

Molecular Properties

Compound Name1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate
PubChem CID11466644
Molecular FormulaC29H26F4N2O3
Molecular Weight526.53 g/mol
Exact Mass526.19
IUPAC Name1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate
SMILESCC(CN1CCC2(CC1)CN(C(=O)c1ccc(F)c(F)c1)c1ccccc12)OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C29H26F4N2O3/c1-18(38-28(37)20-7-9-23(31)25(33)15-20)16-34-12-10-29(11-13-34)17-35(26-5-3-2-4-21(26)29)27(36)19-6-8-22(30)24(32)14-19/h2-9,14-15,18H,10-13,16-17H2,1H3
InChIKeyPIEGZIOIPQELGM-UHFFFAOYSA-N
XLogP5.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate?
The IUPAC name of 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate (CID 11466644) is 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate.
What is the SMILES notation for 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate?
The canonical SMILES for 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate is CC(CN1CCC2(CC1)CN(C(=O)c1ccc(F)c(F)c1)c1ccccc12)OC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate?
The InChIKey is PIEGZIOIPQELGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O3/c1-18(38-28(37)20-7-9-23(31)25(33)15-20)16-34-12-10-29(11-13-34)17-35(26-5-3-2-4-21(26)29)27(36)19-6-8-22(30)24(32)14-19/h2-9,14-15,18H,10-13,16-17H2,1H3.
What are the key properties of 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate?
1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate has a molecular weight of 526.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]propan-2-yl 3,4-difluorobenzoate is sourced from PubChem (CID 11466644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).