methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate

C24H34FN3O4 — CID 70957630

IUPACmethyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)OC)c2ccc(F)cc23)C1
InChIInChI=1S/C24H34FN3O4/c1-3-32-22(29)26-18-6-4-5-7-19(15-18)27-12-10-24(11-13-27)16-28(23(30)31-2)21-9-8-17(25)14-20(21)24/h8-9,14,18-19H,3-7,10-13,15-16H2,1-2H3,(H,26,29)
InChIKeyDZUAIQNECGQDFU-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.19
Rot. Bonds3

About methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate

methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 70957630) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID70957630
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Namemethyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)OC)c2ccc(F)cc23)C1
InChIInChI=1S/C24H34FN3O4/c1-3-32-22(29)26-18-6-4-5-7-19(15-18)27-12-10-24(11-13-27)16-28(23(30)31-2)21-9-8-17(25)14-20(21)24/h8-9,14,18-19H,3-7,10-13,15-16H2,1-2H3,(H,26,29)
InChIKeyDZUAIQNECGQDFU-UHFFFAOYSA-N
XLogP4.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 70957630) is methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate is CCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)OC)c2ccc(F)cc23)C1.
What is the InChIKey of methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is DZUAIQNECGQDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O4/c1-3-32-22(29)26-18-6-4-5-7-19(15-18)27-12-10-24(11-13-27)16-28(23(30)31-2)21-9-8-17(25)14-20(21)24/h8-9,14,18-19H,3-7,10-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate?
methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[3-(ethoxycarbonylamino)cycloheptyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 70957630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).