benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate

C30H31N3O4 — CID 69025289

IUPACbenzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate
SMILESCC(C)OC1CC(C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3)c2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H31N3O4/c1-20(2)37-26-17-28(33(18-26)30(35)36-19-21-7-4-3-5-8-21)29(34)32-25-10-6-9-22(16-25)23-11-12-27-24(15-23)13-14-31-27/h3-16,20,26,28,31H,17-19H2,1-2H3,(H,32,34)
InChIKeyMWATYAUVSGFBGS-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.98
Rot. Bonds7

About benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate

benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate (PubChem CID 69025289) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate
PubChem CID69025289
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Namebenzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate
SMILESCC(C)OC1CC(C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3)c2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H31N3O4/c1-20(2)37-26-17-28(33(18-26)30(35)36-19-21-7-4-3-5-8-21)29(34)32-25-10-6-9-22(16-25)23-11-12-27-24(15-23)13-14-31-27/h3-16,20,26,28,31H,17-19H2,1-2H3,(H,32,34)
InChIKeyMWATYAUVSGFBGS-UHFFFAOYSA-N
XLogP5.98
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 69027285
benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69026310
benzyl 2-[[5-(1H-indol-5-yl)-1,3-oxazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68526332
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate (CID 69025289) is benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate is CC(C)OC1CC(C(=O)Nc2cccc(-c3ccc4[nH]ccc4c3)c2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate?
The InChIKey is MWATYAUVSGFBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20(2)37-26-17-28(33(18-26)30(35)36-19-21-7-4-3-5-8-21)29(34)32-25-10-6-9-22(16-25)23-11-12-27-24(15-23)13-14-31-27/h3-16,20,26,28,31H,17-19H2,1-2H3,(H,32,34).
What are the key properties of benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate?
benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 69025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).