tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate

C40H41FN2O4 — CID 168755216

IUPACtert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2c(C3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccc(F)cc3)c3cccc(CCc4ccccc4)c23)cc1
InChIInChI=1S/C40H41FN2O4/c1-40(2,3)47-39(45)42-25-23-30(24-26-42)37-36(29-15-17-31(18-16-29)38(44)46-4)35-28(14-13-27-9-6-5-7-10-27)11-8-12-34(35)43(37)33-21-19-32(41)20-22-33/h5-12,15-22,30H,13-14,23-26H2,1-4H3
InChIKeyUIAOXQNHSAQEQV-UHFFFAOYSA-N
MW632.78 g/mol
LogP9.12
Rot. Bonds7

About tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate (PubChem CID 168755216) has the molecular formula C40H41FN2O4 and a molecular weight of 632.78 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
PubChem CID168755216
Molecular FormulaC40H41FN2O4
Molecular Weight632.78 g/mol
Exact Mass632.31
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2c(C3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccc(F)cc3)c3cccc(CCc4ccccc4)c23)cc1
InChIInChI=1S/C40H41FN2O4/c1-40(2,3)47-39(45)42-25-23-30(24-26-42)37-36(29-15-17-31(18-16-29)38(44)46-4)35-28(14-13-27-9-6-5-7-10-27)11-8-12-34(35)43(37)33-21-19-32(41)20-22-33/h5-12,15-22,30H,13-14,23-26H2,1-4H3
InChIKeyUIAOXQNHSAQEQV-UHFFFAOYSA-N
XLogP9.12
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879403
tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate
CID 137373334
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
CID 156878985
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate
CID 166558949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate (CID 168755216) is tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate is COC(=O)c1ccc(-c2c(C3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccc(F)cc3)c3cccc(CCc4ccccc4)c23)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate?
The InChIKey is UIAOXQNHSAQEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN2O4/c1-40(2,3)47-39(45)42-25-23-30(24-26-42)37-36(29-15-17-31(18-16-29)38(44)46-4)35-28(14-13-27-9-6-5-7-10-27)11-8-12-34(35)43(37)33-21-19-32(41)20-22-33/h5-12,15-22,30H,13-14,23-26H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate has a molecular weight of 632.78 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168755216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).