methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate

C28H26N2O4 — CID 67727130

IUPACmethyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
SMILESCCc1c(CC(N)=O)c2cc(C(=O)c3ccccc3C(=O)OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C28H26N2O4/c1-3-24-23(16-26(29)31)22-15-19(27(32)20-11-7-8-12-21(20)28(33)34-2)13-14-25(22)30(24)17-18-9-5-4-6-10-18/h4-15H,3,16-17H2,1-2H3,(H2,29,31)
InChIKeyIHVZTQGCTWJNCZ-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.30
Rot. Bonds8

About methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate

methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate (PubChem CID 67727130) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
PubChem CID67727130
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namemethyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
SMILESCCc1c(CC(N)=O)c2cc(C(=O)c3ccccc3C(=O)OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C28H26N2O4/c1-3-24-23(16-26(29)31)22-15-19(27(32)20-11-7-8-12-21(20)28(33)34-2)13-14-25(22)30(24)17-18-9-5-4-6-10-18/h4-15H,3,16-17H2,1-2H3,(H2,29,31)
InChIKeyIHVZTQGCTWJNCZ-UHFFFAOYSA-N
XLogP4.30
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.30
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

2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
CID 10623063
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
CID 10573634
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148
2-(1-benzyl-5-cyclopentyloxy-2-ethylindol-3-yl)acetohydrazide
CID 15837958
3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid
CID 157482753
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
CID 20667723
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate?
The IUPAC name of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate (CID 67727130) is methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate?
The canonical SMILES for methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate is CCc1c(CC(N)=O)c2cc(C(=O)c3ccccc3C(=O)OC)ccc2n1Cc1ccccc1.
What is the InChIKey of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate?
The InChIKey is IHVZTQGCTWJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-3-24-23(16-26(29)31)22-15-19(27(32)20-11-7-8-12-21(20)28(33)34-2)13-14-25(22)30(24)17-18-9-5-4-6-10-18/h4-15H,3,16-17H2,1-2H3,(H2,29,31).
What are the key properties of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate?
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate has a molecular weight of 454.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate is sourced from PubChem (CID 67727130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).