methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate

C30H28FN3O5 — CID 171683316

IUPACmethyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cc5cc[nH]c5cc4F)CC3)cc2)cc1
InChIInChI=1S/C30H28FN3O5/c1-38-30(37)21-4-8-24(9-5-21)39-18-28(35)33-23-6-2-19(3-7-23)20-11-14-34(15-12-20)29(36)25-16-22-10-13-32-27(22)17-26(25)31/h2-10,13,16-17,20,32H,11-12,14-15,18H2,1H3,(H,33,35)
InChIKeyZTCQIKJCVMOULA-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.13
Rot. Bonds7

About methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate

methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate (PubChem CID 171683316) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
PubChem CID171683316
Molecular FormulaC30H28FN3O5
Molecular Weight529.57 g/mol
Exact Mass529.20
IUPAC Namemethyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cc5cc[nH]c5cc4F)CC3)cc2)cc1
InChIInChI=1S/C30H28FN3O5/c1-38-30(37)21-4-8-24(9-5-21)39-18-28(35)33-23-6-2-19(3-7-23)20-11-14-34(15-12-20)29(36)25-16-22-10-13-32-27(22)17-26(25)31/h2-10,13,16-17,20,32H,11-12,14-15,18H2,1H3,(H,33,35)
InChIKeyZTCQIKJCVMOULA-UHFFFAOYSA-N
XLogP5.13
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683477
2-(4-fluorophenoxy)-N-(1H-indol-6-yl)acetamide
CID 110730844
methyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]benzoate
CID 7667243
4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 17172239
2-(4-methylphenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179607
cyclohexyl 4-[[2-(4-methoxyphenoxy)acetyl]amino]benzoate
CID 17128736
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
2-(4-bromophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179624
N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
CID 171698938
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]-1H-indole-7-carboxamide
CID 171681802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate (CID 171683316) is methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cc5cc[nH]c5cc4F)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
The InChIKey is ZTCQIKJCVMOULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-38-30(37)21-4-8-24(9-5-21)39-18-28(35)33-23-6-2-19(3-7-23)20-11-14-34(15-12-20)29(36)25-16-22-10-13-32-27(22)17-26(25)31/h2-10,13,16-17,20,32H,11-12,14-15,18H2,1H3,(H,33,35).
What are the key properties of methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate?
methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate has a molecular weight of 529.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 171683316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).