methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate

C29H27ClFNO5 — CID 156878985

IUPACmethyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
SMILESCOCOc1cccc2c1c(-c1ccc(C(=O)OC)cc1)c(C1CCOCC1)n2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H27ClFNO5/c1-34-17-37-25-5-3-4-24-27(25)26(18-6-8-20(9-7-18)29(33)35-2)28(19-12-14-36-15-13-19)32(24)21-10-11-23(31)22(30)16-21/h3-11,16,19H,12-15,17H2,1-2H3
InChIKeyXMVLKOVIVRNPFN-UHFFFAOYSA-N
MW523.99 g/mol
LogP6.75
Rot. Bonds7

About methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate

methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate (PubChem CID 156878985) has the molecular formula C29H27ClFNO5 and a molecular weight of 523.99 g/mol. Its IUPAC name is methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
PubChem CID156878985
Molecular FormulaC29H27ClFNO5
Molecular Weight523.99 g/mol
Exact Mass523.16
IUPAC Namemethyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
SMILESCOCOc1cccc2c1c(-c1ccc(C(=O)OC)cc1)c(C1CCOCC1)n2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H27ClFNO5/c1-34-17-37-25-5-3-4-24-27(25)26(18-6-8-20(9-7-18)29(33)35-2)28(19-12-14-36-15-13-19)32(24)21-10-11-23(31)22(30)16-21/h3-11,16,19H,12-15,17H2,1-2H3
InChIKeyXMVLKOVIVRNPFN-UHFFFAOYSA-N
XLogP6.75
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-fluoro-6-(methoxymethoxy)phenyl]benzoate
CID 90379297
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
CID 156878951
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzamide
CID 156878669
2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 168860870
6-chloro-1-(3,4-difluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indole;ethane
CID 156878683
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 156877293
tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
CID 168755216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate (CID 156878985) is methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate is COCOc1cccc2c1c(-c1ccc(C(=O)OC)cc1)c(C1CCOCC1)n2-c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate?
The InChIKey is XMVLKOVIVRNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFNO5/c1-34-17-37-25-5-3-4-24-27(25)26(18-6-8-20(9-7-18)29(33)35-2)28(19-12-14-36-15-13-19)32(24)21-10-11-23(31)22(30)16-21/h3-11,16,19H,12-15,17H2,1-2H3.
What are the key properties of methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate?
methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate has a molecular weight of 523.99 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate is sourced from PubChem (CID 156878985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).