N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide

C22H19N5O3 — CID 147486998

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cncn1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N5O3/c23-21(29)20(28)17(10-14-6-2-1-3-7-14)26-22(30)19-11-24-13-27(19)18-12-25-16-9-5-4-8-15(16)18/h1-9,11-13,17,25H,10H2,(H2,23,29)(H,26,30)
InChIKeyFETUJCJMDQCUCN-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.75
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide (PubChem CID 147486998) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide
PubChem CID147486998
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cncn1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N5O3/c23-21(29)20(28)17(10-14-6-2-1-3-7-14)26-22(30)19-11-24-13-27(19)18-12-25-16-9-5-4-8-15(16)18/h1-9,11-13,17,25H,10H2,(H2,23,29)(H,26,30)
InChIKeyFETUJCJMDQCUCN-UHFFFAOYSA-N
XLogP1.75
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385592
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridazin-3-ylimidazole-4-carboxamide
CID 152805159
N-[4-amino-3,4-dioxo-1-(1H-pyrrolo[3,2-c]pyridin-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386083
N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385834
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385762
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyltriazole-4-carboxamide
CID 142753841
3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
CID 142753656
3-(1H-indazol-3-yl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]imidazole-4-carboxamide
CID 142753548
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide
CID 153386123
N-[4-amino-3,4-dioxo-1-(1,2-thiazol-5-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386313
N-[4-amino-1-(5H-furo[2,3-c]pyrrol-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385782
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-1-phenylpyrazole-5-carboxamide
CID 142753520

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide (CID 147486998) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cncn1-c1c[nH]c2ccccc12.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide?
The InChIKey is FETUJCJMDQCUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-21(29)20(28)17(10-14-6-2-1-3-7-14)26-22(30)19-11-24-13-27(19)18-12-25-16-9-5-4-8-15(16)18/h1-9,11-13,17,25H,10H2,(H2,23,29)(H,26,30).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 147486998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).