methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate

C33H38N2O4 — CID 71075177

IUPACmethyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4ccc(C(C)(C)C)cc4)ccc32)c1
InChIInChI=1S/C33H38N2O4/c1-21-23(3)35(19-24-9-8-10-28(17-24)39-20-31(36)38-7)30-16-13-26(18-29(21)30)32(37)34-22(2)25-11-14-27(15-12-25)33(4,5)6/h8-18,22H,19-20H2,1-7H3,(H,34,37)
InChIKeyGIKVXTBDRJDMEU-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.65
Rot. Bonds8

About methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate

methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate (PubChem CID 71075177) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
PubChem CID71075177
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Namemethyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4ccc(C(C)(C)C)cc4)ccc32)c1
InChIInChI=1S/C33H38N2O4/c1-21-23(3)35(19-24-9-8-10-28(17-24)39-20-31(36)38-7)30-16-13-26(18-29(21)30)32(37)34-22(2)25-11-14-27(15-12-25)33(4,5)6/h8-18,22H,19-20H2,1-7H3,(H,34,37)
InChIKeyGIKVXTBDRJDMEU-UHFFFAOYSA-N
XLogP6.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 78002010
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 89283033
2,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71109704
2-[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 71075559
2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
CID 89283037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate (CID 71075177) is methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate is COC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4ccc(C(C)(C)C)cc4)ccc32)c1.
What is the InChIKey of methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate?
The InChIKey is GIKVXTBDRJDMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-21-23(3)35(19-24-9-8-10-28(17-24)39-20-31(36)38-7)30-16-13-26(18-29(21)30)32(37)34-22(2)25-11-14-27(15-12-25)33(4,5)6/h8-18,22H,19-20H2,1-7H3,(H,34,37).
What are the key properties of methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate?
methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate has a molecular weight of 526.68 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 71075177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).