methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate

C25H35FN4O3 — CID 70959438

IUPACmethyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
SMILESCOC(=O)N1CCCC2CC(N3CCC4(CC3)CN(C(=O)N(C)C)c3ccc(F)cc34)CC21
InChIInChI=1S/C25H35FN4O3/c1-27(2)23(31)30-16-25(20-14-18(26)6-7-21(20)30)8-11-28(12-9-25)19-13-17-5-4-10-29(22(17)15-19)24(32)33-3/h6-7,14,17,19,22H,4-5,8-13,15-16H2,1-3H3
InChIKeySMFIGOSESUOJLX-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.67
Rot. Bonds1

About methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate

methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate (PubChem CID 70959438) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
PubChem CID70959438
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Namemethyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
SMILESCOC(=O)N1CCCC2CC(N3CCC4(CC3)CN(C(=O)N(C)C)c3ccc(F)cc34)CC21
InChIInChI=1S/C25H35FN4O3/c1-27(2)23(31)30-16-25(20-14-18(26)6-7-21(20)30)8-11-28(12-9-25)19-13-17-5-4-10-29(22(17)15-19)24(32)33-3/h6-7,14,17,19,22H,4-5,8-13,15-16H2,1-3H3
InChIKeySMFIGOSESUOJLX-UHFFFAOYSA-N
XLogP3.67
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate with MolForge

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Related Compounds

1'-(cyclopropylmethyl)-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 97452575
2-methoxyethyl 4-[(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 11503260
propyl 4-[(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 11517618
2,2-dimethylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11518524
2-fluoroethyl 4-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11546880
2-methylpropyl 1'-(1-ethoxycarbonylpiperidin-4-yl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11547129
propan-2-yl 4-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11554130
ethyl 4-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11561078
propyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 11567906
ethyl 4-[(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 11589778
ethyl 4-[5-fluoro-1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11597763
propyl 4-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11612060

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate (CID 70959438) is methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate is COC(=O)N1CCCC2CC(N3CCC4(CC3)CN(C(=O)N(C)C)c3ccc(F)cc34)CC21.
What is the InChIKey of methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
The InChIKey is SMFIGOSESUOJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-27(2)23(31)30-16-25(20-14-18(26)6-7-21(20)30)8-11-28(12-9-25)19-13-17-5-4-10-29(22(17)15-19)24(32)33-3/h6-7,14,17,19,22H,4-5,8-13,15-16H2,1-3H3.
What are the key properties of methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate?
methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(dimethylcarbamoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 70959438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).