ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate

C26H39FN4O3 — CID 70957679

IUPACethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
SMILESCCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)NC(C)C)c2ccc(F)cc23)C1
InChIInChI=1S/C26H39FN4O3/c1-4-34-25(33)29-20-7-5-6-8-21(16-20)30-13-11-26(12-14-30)17-31(24(32)28-18(2)3)23-10-9-19(27)15-22(23)26/h9-10,15,18,20-21H,4-8,11-14,16-17H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyZYWOLGIOYIFRMA-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.54
Rot. Bonds4

About ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate

ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate (PubChem CID 70957679) has the molecular formula C26H39FN4O3 and a molecular weight of 474.62 g/mol. Its IUPAC name is ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
PubChem CID70957679
Molecular FormulaC26H39FN4O3
Molecular Weight474.62 g/mol
Exact Mass474.30
IUPAC Nameethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
SMILESCCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)NC(C)C)c2ccc(F)cc23)C1
InChIInChI=1S/C26H39FN4O3/c1-4-34-25(33)29-20-7-5-6-8-21(16-20)30-13-11-26(12-14-30)17-31(24(32)28-18(2)3)23-10-9-19(27)15-22(23)26/h9-10,15,18,20-21H,4-8,11-14,16-17H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyZYWOLGIOYIFRMA-UHFFFAOYSA-N
XLogP4.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
The IUPAC name of ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate (CID 70957679) is ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate.
What is the SMILES notation for ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
The canonical SMILES for ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate is CCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)NC(C)C)c2ccc(F)cc23)C1.
What is the InChIKey of ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
The InChIKey is ZYWOLGIOYIFRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN4O3/c1-4-34-25(33)29-20-7-5-6-8-21(16-20)30-13-11-26(12-14-30)17-31(24(32)28-18(2)3)23-10-9-19(27)15-22(23)26/h9-10,15,18,20-21H,4-8,11-14,16-17H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate has a molecular weight of 474.62 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[5-fluoro-1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate is sourced from PubChem (CID 70957679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).