ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate

C31H29F2N3O4 — CID 171681792

IUPACethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)N2CCC(c3ccc(NC(=O)Cn4ccc5c(F)cccc54)cc3)CC2)c1F
InChIInChI=1S/C31H29F2N3O4/c1-2-40-31(39)25-6-3-5-24(29(25)33)30(38)35-16-13-21(14-17-35)20-9-11-22(12-10-20)34-28(37)19-36-18-15-23-26(32)7-4-8-27(23)36/h3-12,15,18,21H,2,13-14,16-17,19H2,1H3,(H,34,37)
InChIKeyHVOSAIQEHLYCOT-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.75
Rot. Bonds7

About ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate

ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate (PubChem CID 171681792) has the molecular formula C31H29F2N3O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
PubChem CID171681792
Molecular FormulaC31H29F2N3O4
Molecular Weight545.59 g/mol
Exact Mass545.21
IUPAC Nameethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)N2CCC(c3ccc(NC(=O)Cn4ccc5c(F)cccc54)cc3)CC2)c1F
InChIInChI=1S/C31H29F2N3O4/c1-2-40-31(39)25-6-3-5-24(29(25)33)30(38)35-16-13-21(14-17-35)20-9-11-22(12-10-20)34-28(37)19-36-18-15-23-26(32)7-4-8-27(23)36/h3-12,15,18,21H,2,13-14,16-17,19H2,1H3,(H,34,37)
InChIKeyHVOSAIQEHLYCOT-UHFFFAOYSA-N
XLogP5.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
2-(benzimidazol-1-yl)-N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]acetamide
CID 171698591
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]imidazo[1,5-a]pyridine-8-carboxamide
CID 171683788
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
CID 171685778
ethyl 2,3-difluorobenzoate
CID 2761174
2-(benzimidazol-1-yl)-N-[4-[1-(3-phenylindolizine-1-carbonyl)piperidin-4-yl]phenyl]acetamide
CID 171681249
N-(2-aminophenyl)-2-(4-fluoroindol-1-yl)acetamide
CID 82782601
propan-2-yl 2-(4-fluoroindol-1-yl)acetate
CID 82793078
ethyl 2-fluoro-3-[[4-[1-[[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]amino]cyclobutyl]phenyl]carbamoyl]benzoate
CID 171681428
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
ethyl 4-fluoroindole-1-carboxylate
CID 137467243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate (CID 171681792) is ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate is CCOC(=O)c1cccc(C(=O)N2CCC(c3ccc(NC(=O)Cn4ccc5c(F)cccc54)cc3)CC2)c1F.
What is the InChIKey of ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate?
The InChIKey is HVOSAIQEHLYCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O4/c1-2-40-31(39)25-6-3-5-24(29(25)33)30(38)35-16-13-21(14-17-35)20-9-11-22(12-10-20)34-28(37)19-36-18-15-23-26(32)7-4-8-27(23)36/h3-12,15,18,21H,2,13-14,16-17,19H2,1H3,(H,34,37).
What are the key properties of ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate?
ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate has a molecular weight of 545.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 171681792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).