methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate

C25H22N2O3 — CID 69340604

IUPACmethyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
SMILESCCNC(=O)c1c(-c2ccccc2C(=O)OC)cccc1-c1c[nH]c2ccccc12
InChIInChI=1S/C25H22N2O3/c1-3-26-24(28)23-18(16-9-4-5-11-20(16)25(29)30-2)12-8-13-19(23)21-15-27-22-14-7-6-10-17(21)22/h4-15,27H,3H2,1-2H3,(H,26,28)
InChIKeyDZDKZNLECXBCGP-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.04
Rot. Bonds5

About methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate

methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate (PubChem CID 69340604) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
PubChem CID69340604
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
SMILESCCNC(=O)c1c(-c2ccccc2C(=O)OC)cccc1-c1c[nH]c2ccccc12
InChIInChI=1S/C25H22N2O3/c1-3-26-24(28)23-18(16-9-4-5-11-20(16)25(29)30-2)12-8-13-19(23)21-15-27-22-14-7-6-10-17(21)22/h4-15,27H,3H2,1-2H3,(H,26,28)
InChIKeyDZDKZNLECXBCGP-UHFFFAOYSA-N
XLogP5.04
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
1-[2-(1H-indol-3-yl)phenyl]propan-1-one
CID 174611519
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate
CID 87790419
methyl 4-(1H-indol-3-yl)-9H-carbazole-1-carboxylate
CID 631008
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
7-ethyl-3-(1H-indol-3-yl)-1H-indole
CID 46901494
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
1-[2-(1H-indol-3-yl)-5-methylphenyl]propan-1-one
CID 174735323
2-(4-oxo-1H-quinolin-3-yl)benzamide
CID 154148110

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate?
The IUPAC name of methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate (CID 69340604) is methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate?
The canonical SMILES for methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate is CCNC(=O)c1c(-c2ccccc2C(=O)OC)cccc1-c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate?
The InChIKey is DZDKZNLECXBCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-3-26-24(28)23-18(16-9-4-5-11-20(16)25(29)30-2)12-8-13-19(23)21-15-27-22-14-7-6-10-17(21)22/h4-15,27H,3H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate?
methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate has a molecular weight of 398.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate is sourced from PubChem (CID 69340604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).