ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate

C35H42N2O4 — CID 171845795

IUPACethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
SMILESCCCCc1ccc([C@H](C)NC(=O)c2ccc3c(Cc4cccc(OC(C)C(=O)OCC)c4)c(C)n(C)c3c2)cc1
InChIInChI=1S/C35H42N2O4/c1-7-9-11-26-14-16-28(17-15-26)23(3)36-34(38)29-18-19-31-32(24(4)37(6)33(31)22-29)21-27-12-10-13-30(20-27)41-25(5)35(39)40-8-2/h10,12-20,22-23,25H,7-9,11,21H2,1-6H3,(H,36,38)/t23-,25?/m0/s1
InChIKeyOOJNGWAZFWLVJO-LFQPHHBNSA-N
MW554.73 g/mol
LogP7.24
Rot. Bonds12

About ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate

ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate (PubChem CID 171845795) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
PubChem CID171845795
Molecular FormulaC35H42N2O4
Molecular Weight554.73 g/mol
Exact Mass554.31
IUPAC Nameethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
SMILESCCCCc1ccc([C@H](C)NC(=O)c2ccc3c(Cc4cccc(OC(C)C(=O)OCC)c4)c(C)n(C)c3c2)cc1
InChIInChI=1S/C35H42N2O4/c1-7-9-11-26-14-16-28(17-15-26)23(3)36-34(38)29-18-19-31-32(24(4)37(6)33(31)22-29)21-27-12-10-13-30(20-27)41-25(5)35(39)40-8-2/h10,12-20,22-23,25H,7-9,11,21H2,1-6H3,(H,36,38)/t23-,25?/m0/s1
InChIKeyOOJNGWAZFWLVJO-LFQPHHBNSA-N
XLogP7.24
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.24
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

ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510
2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845447
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845518
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
N-[(1S)-1-(3-butylphenyl)ethyl]-3-[(2Z,4E)-2-ethenyl-4-hydroxyhexa-2,4-dienyl]-1,2-dimethylindole-6-carboxamide
CID 171845773
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 175636141
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
CID 171845648
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate (CID 171845795) is ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate is CCCCc1ccc([C@H](C)NC(=O)c2ccc3c(Cc4cccc(OC(C)C(=O)OCC)c4)c(C)n(C)c3c2)cc1.
What is the InChIKey of ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate?
The InChIKey is OOJNGWAZFWLVJO-LFQPHHBNSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-7-9-11-26-14-16-28(17-15-26)23(3)36-34(38)29-18-19-31-32(24(4)37(6)33(31)22-29)21-27-12-10-13-30(20-27)41-25(5)35(39)40-8-2/h10,12-20,22-23,25H,7-9,11,21H2,1-6H3,(H,36,38)/t23-,25?/m0/s1.
What are the key properties of ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate?
ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate has a molecular weight of 554.73 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 171845795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).