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

C23H19N3O3 — CID 46384340

IUPACmethyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccccc2-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C23H19N3O3/c1-29-22(27)16-8-6-9-17(13-16)24-23(28)26-20-12-5-3-10-18(20)21-14-15-7-2-4-11-19(15)25-21/h2-14,25H,1H3,(H2,24,26,28)
InChIKeySHTUITSZWYAWJO-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.27
Rot. Bonds4

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

methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 46384340) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID46384340
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Namemethyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccccc2-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C23H19N3O3/c1-29-22(27)16-8-6-9-17(13-16)24-23(28)26-20-12-5-3-10-18(20)21-14-15-7-2-4-11-19(15)25-21/h2-14,25H,1H3,(H2,24,26,28)
InChIKeySHTUITSZWYAWJO-UHFFFAOYSA-N
XLogP5.27
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(1H-indol-2-yl)benzoate
CID 44577790
1-[2-(1H-indol-2-yl)phenyl]-3-propan-2-ylurea
CID 20972909
methyl 3-[(2-iodophenyl)carbamoylamino]benzoate
CID 108869084
methyl 3-[(2-chlorophenyl)carbamoylamino]benzoate
CID 43404884
1-(2,5-dimethylphenyl)-3-[2-(1H-indol-2-yl)phenyl]urea
CID 46384315
ethyl N-[2-(1H-indol-2-yl)phenyl]carbamate
CID 134835195
1-(4-hydroxyphenyl)-3-[2-(1H-indol-2-yl)-5-methylphenyl]urea
CID 70903237
methyl 3-[3-(2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
CID 110331037
methyl 3-[(2,4-dimethylphenyl)carbamoylamino]benzoate
CID 108991298
1-[4-(1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 46380970
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
methyl 3-[(2-oxo-1H-quinolin-3-yl)methylamino]benzoate
CID 75403102

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate (CID 46384340) is methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccccc2-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is SHTUITSZWYAWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-29-22(27)16-8-6-9-17(13-16)24-23(28)26-20-12-5-3-10-18(20)21-14-15-7-2-4-11-19(15)25-21/h2-14,25H,1H3,(H2,24,26,28).
What are the key properties of methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate?
methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 46384340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).