methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate

C34H39ClN2O4 — CID 78008451

IUPACmethyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)(C)C)c4)ccc32)ccc1Cl
InChIInChI=1S/C34H39ClN2O4/c1-20-22(3)37(19-24-12-14-29(35)31(16-24)41-23(4)33(39)40-8)30-15-13-26(18-28(20)30)32(38)36-21(2)25-10-9-11-27(17-25)34(5,6)7/h9-18,21,23H,19H2,1-8H3,(H,36,38)
InChIKeyZAXDVPONEZGRJO-UHFFFAOYSA-N
MW575.15 g/mol
LogP7.69
Rot. Bonds8

About methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate

methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate (PubChem CID 78008451) has the molecular formula C34H39ClN2O4 and a molecular weight of 575.15 g/mol. Its IUPAC name is methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
PubChem CID78008451
Molecular FormulaC34H39ClN2O4
Molecular Weight575.15 g/mol
Exact Mass574.26
IUPAC Namemethyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)(C)C)c4)ccc32)ccc1Cl
InChIInChI=1S/C34H39ClN2O4/c1-20-22(3)37(19-24-12-14-29(35)31(16-24)41-23(4)33(39)40-8)30-15-13-26(18-28(20)30)32(38)36-21(2)25-10-9-11-27(17-25)34(5,6)7/h9-18,21,23H,19H2,1-8H3,(H,36,38)
InChIKeyZAXDVPONEZGRJO-UHFFFAOYSA-N
XLogP7.69
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075742
methyl 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 71090264
2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid
CID 78002067
2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
CID 71075698
(2R)-2-[2-chloro-4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075299
methyl (2S)-2-[4-chloro-3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075562
methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075312
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 78002010
(2S)-2-[5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 71099716
(2S)-2-[2-cyclopropyl-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71099720
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate?
The IUPAC name of methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate (CID 78008451) is methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate.
What is the SMILES notation for methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate?
The canonical SMILES for methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate is COC(=O)C(C)Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)(C)C)c4)ccc32)ccc1Cl.
What is the InChIKey of methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate?
The InChIKey is ZAXDVPONEZGRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O4/c1-20-22(3)37(19-24-12-14-29(35)31(16-24)41-23(4)33(39)40-8)30-15-13-26(18-28(20)30)32(38)36-21(2)25-10-9-11-27(17-25)34(5,6)7/h9-18,21,23H,19H2,1-8H3,(H,36,38).
What are the key properties of methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate?
methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate has a molecular weight of 575.15 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate is sourced from PubChem (CID 78008451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).