benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

C31H25N3O3 — CID 69027285

IUPACbenzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(Nc1cccc(-c2ccc3[nH]ccc3c2)c1)C1c2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H25N3O3/c35-30(33-26-11-6-10-22(18-26)23-13-14-28-24(17-23)15-16-32-28)29-27-12-5-4-9-25(27)19-34(29)31(36)37-20-21-7-2-1-3-8-21/h1-18,29,32H,19-20H2,(H,33,35)
InChIKeyWTHSLYHLRGXDJL-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.67
Rot. Bonds5

About benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 69027285) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID69027285
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Namebenzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(Nc1cccc(-c2ccc3[nH]ccc3c2)c1)C1c2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H25N3O3/c35-30(33-26-11-6-10-22(18-26)23-13-14-28-24(17-23)15-16-32-28)29-27-12-5-4-9-25(27)19-34(29)31(36)37-20-21-7-2-1-3-8-21/h1-18,29,32H,19-20H2,(H,33,35)
InChIKeyWTHSLYHLRGXDJL-UHFFFAOYSA-N
XLogP6.67
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate
CID 69025289
benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69026310
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
benzyl 2-[[5-(1H-indol-5-yl)-1,3-oxazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68526332
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 135188626
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate
CID 21304756

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 69027285) is benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is O=C(Nc1cccc(-c2ccc3[nH]ccc3c2)c1)C1c2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WTHSLYHLRGXDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3/c35-30(33-26-11-6-10-22(18-26)23-13-14-28-24(17-23)15-16-32-28)29-27-12-5-4-9-25(27)19-34(29)31(36)37-20-21-7-2-1-3-8-21/h1-18,29,32H,19-20H2,(H,33,35).
What are the key properties of benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 69027285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).