methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate

C35H41NO5 — CID 142999598

IUPACmethyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(c1ccc(OCc3ccccc3)cc1)C2C1CCCCC1
InChIInChI=1S/C35H41NO5/c1-35(2,3)41-31(37)22-36-30-21-27(34(38)39-4)17-20-29(30)32(25-13-9-6-10-14-25)33(36)26-15-18-28(19-16-26)40-23-24-11-7-5-8-12-24/h5,7-8,11-12,15-21,25,32-33H,6,9-10,13-14,22-23H2,1-4H3
InChIKeyOCWAIOPJSUMREB-UHFFFAOYSA-N
MW555.72 g/mol
LogP7.62
Rot. Bonds8

About methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate

methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate (PubChem CID 142999598) has the molecular formula C35H41NO5 and a molecular weight of 555.72 g/mol. Its IUPAC name is methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate
PubChem CID142999598
Molecular FormulaC35H41NO5
Molecular Weight555.72 g/mol
Exact Mass555.30
IUPAC Namemethyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(c1ccc(OCc3ccccc3)cc1)C2C1CCCCC1
InChIInChI=1S/C35H41NO5/c1-35(2,3)41-31(37)22-36-30-21-27(34(38)39-4)17-20-29(30)32(25-13-9-6-10-14-25)33(36)26-15-18-28(19-16-26)40-23-24-11-7-5-8-12-24/h5,7-8,11-12,15-21,25,32-33H,6,9-10,13-14,22-23H2,1-4H3
InChIKeyOCWAIOPJSUMREB-UHFFFAOYSA-N
XLogP7.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-(cyclohexylamino)-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 22660798
tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
CID 59549050
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
CID 20737850
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate (CID 142999598) is methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)N(CC(=O)OC(C)(C)C)C(c1ccc(OCc3ccccc3)cc1)C2C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate?
The InChIKey is OCWAIOPJSUMREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO5/c1-35(2,3)41-31(37)22-36-30-21-27(34(38)39-4)17-20-29(30)32(25-13-9-6-10-14-25)33(36)26-15-18-28(19-16-26)40-23-24-11-7-5-8-12-24/h5,7-8,11-12,15-21,25,32-33H,6,9-10,13-14,22-23H2,1-4H3.
What are the key properties of methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate?
methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate has a molecular weight of 555.72 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 142999598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).