2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide

C16H19N3O3 — CID 142905647

IUPAC2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide
SMILESNC(CC=O)C(=O)NCC(C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19N3O3/c17-14(5-6-20)16(22)19-8-11(10-21)7-12-9-18-15-4-2-1-3-13(12)15/h1-4,6,9-11,14,18H,5,7-8,17H2,(H,19,22)
InChIKeyPVLWJOFHZGSIFX-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.56
Rot. Bonds8

About 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide

2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide (PubChem CID 142905647) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide.

Molecular Properties

Compound Name2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide
PubChem CID142905647
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide
SMILESNC(CC=O)C(=O)NCC(C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19N3O3/c17-14(5-6-20)16(22)19-8-11(10-21)7-12-9-18-15-4-2-1-3-13(12)15/h1-4,6,9-11,14,18H,5,7-8,17H2,(H,19,22)
InChIKeyPVLWJOFHZGSIFX-UHFFFAOYSA-N
XLogP0.56
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide;2-(methylamino)-N-[3-(methylamino)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 142905645
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832
2-amino-N-(2-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 114350915
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxypropyl)propanamide
CID 102694962
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide?
The IUPAC name of 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide (CID 142905647) is 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide.
What is the SMILES notation for 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide?
The canonical SMILES for 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide is NC(CC=O)C(=O)NCC(C=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide?
The InChIKey is PVLWJOFHZGSIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c17-14(5-6-20)16(22)19-8-11(10-21)7-12-9-18-15-4-2-1-3-13(12)15/h1-4,6,9-11,14,18H,5,7-8,17H2,(H,19,22).
What are the key properties of 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide?
2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide has a molecular weight of 301.35 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-formyl-3-(1H-indol-3-yl)propyl]-4-oxobutanamide is sourced from PubChem (CID 142905647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).