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

C27H26N4O3 — CID 69026310

IUPACbenzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESNc1cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C27H26N4O3/c28-22-14-21(19-8-9-24-20(13-19)10-11-29-24)15-23(16-22)30-26(32)25-7-4-12-31(25)27(33)34-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-16,25,29H,4,7,12,17,28H2,(H,30,32)
InChIKeyMXWJXKVNKZOIOD-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.16
Rot. Bonds5

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

benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69026310) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69026310
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namebenzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESNc1cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C27H26N4O3/c28-22-14-21(19-8-9-24-20(13-19)10-11-29-24)15-23(16-22)30-26(32)25-7-4-12-31(25)27(33)34-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-16,25,29H,4,7,12,17,28H2,(H,30,32)
InChIKeyMXWJXKVNKZOIOD-UHFFFAOYSA-N
XLogP5.16
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[5-(1H-indol-5-yl)-1,3-oxazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68526332
benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate
CID 21304756
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-4-propan-2-yloxypyrrolidine-1-carboxylate
CID 69025289
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 69027285
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 69026310) is benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is Nc1cc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MXWJXKVNKZOIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c28-22-14-21(19-8-9-24-20(13-19)10-11-29-24)15-23(16-22)30-26(32)25-7-4-12-31(25)27(33)34-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-16,25,29H,4,7,12,17,28H2,(H,30,32).
What are the key properties of benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69026310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).