benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate

C19H17N3O4 — CID 5086534

IUPACbenzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
SMILESNC(=O)C(NC(=O)OCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3O4/c20-18(24)16(22-19(25)26-11-12-6-2-1-3-7-12)17(23)14-10-21-15-9-5-4-8-13(14)15/h1-10,16,21H,11H2,(H2,20,24)(H,22,25)
InChIKeyDFBNEEDBMWALFX-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.13
Rot. Bonds6

About benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate

benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate (PubChem CID 5086534) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
PubChem CID5086534
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namebenzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
SMILESNC(=O)C(NC(=O)OCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N3O4/c20-18(24)16(22-19(25)26-11-12-6-2-1-3-7-12)17(23)14-10-21-15-9-5-4-8-13(14)15/h1-10,16,21H,11H2,(H2,20,24)(H,22,25)
InChIKeyDFBNEEDBMWALFX-UHFFFAOYSA-N
XLogP2.13
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 135013320
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate (CID 5086534) is benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate is NC(=O)C(NC(=O)OCc1ccccc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate?
The InChIKey is DFBNEEDBMWALFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c20-18(24)16(22-19(25)26-11-12-6-2-1-3-7-12)17(23)14-10-21-15-9-5-4-8-13(14)15/h1-10,16,21H,11H2,(H2,20,24)(H,22,25).
What are the key properties of benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate?
benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate has a molecular weight of 351.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate is sourced from PubChem (CID 5086534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).