methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate

C28H22N2O2 — CID 71023343

IUPACmethyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cn(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C28H22N2O2/c1-32-28(31)24-12-5-7-13-25(24)29-26-19-30(27-14-8-6-11-23(26)27)22-17-15-21(16-18-22)20-9-3-2-4-10-20/h2-19,29H,1H3
InChIKeyDBUNLRZAODKMDX-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.83
Rot. Bonds5

About methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate

methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate (PubChem CID 71023343) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate
PubChem CID71023343
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Namemethyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cn(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C28H22N2O2/c1-32-28(31)24-12-5-7-13-25(24)29-26-19-30(27-14-8-6-11-23(26)27)22-17-15-21(16-18-22)20-9-3-2-4-10-20/h2-19,29H,1H3
InChIKeyDBUNLRZAODKMDX-UHFFFAOYSA-N
XLogP6.83
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
2-[(1-acetylindol-3-yl)amino]benzoic acid
CID 755475
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 1-methyl-2-oxo-4-phenylquinoline-3-carboxylate
CID 154227733
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
methyl 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 86708891
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate (CID 71023343) is methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cn(-c2ccc(-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate?
The InChIKey is DBUNLRZAODKMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-32-28(31)24-12-5-7-13-25(24)29-26-19-30(27-14-8-6-11-23(26)27)22-17-15-21(16-18-22)20-9-3-2-4-10-20/h2-19,29H,1H3.
What are the key properties of methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate?
methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate has a molecular weight of 418.50 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-phenylphenyl)indol-3-yl]amino]benzoate is sourced from PubChem (CID 71023343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).