methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate

C18H16N2O3 — CID 110655289

IUPACmethyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N2O3/c1-23-18(22)12-5-4-6-13(9-12)19-11-17(21)15-10-20-16-8-3-2-7-14(15)16/h2-10,19-20H,11H2,1H3
InChIKeySQTTVJQUKDTKHQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate

methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110655289) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110655289
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H16N2O3/c1-23-18(22)12-5-4-6-13(9-12)19-11-17(21)15-10-20-16-8-3-2-7-14(15)16/h2-10,19-20H,11H2,1H3
InChIKeySQTTVJQUKDTKHQ-UHFFFAOYSA-N
XLogP3.25
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluoroanilino)-1-(1H-indol-3-yl)ethanone
CID 110655332
2-(4-fluoroanilino)-1-(1H-indol-3-yl)ethanone
CID 110655257
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
CID 110655309
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308
methyl 3-[(5-fluoro-1H-indole-3-carbonyl)amino]benzoate
CID 113205725
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-(2-oxobut-3-enylamino)benzoate
CID 66770331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate (CID 110655289) is methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is SQTTVJQUKDTKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-18(22)12-5-4-6-13(9-12)19-11-17(21)15-10-20-16-8-3-2-7-14(15)16/h2-10,19-20H,11H2,1H3.
What are the key properties of methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 308.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110655289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).