2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid

C16H21N3O3 — CID 173040182

IUPAC2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid
SMILESCCC(CCCc1c[nH]c2c(C(N)=NO)cccc12)C(=O)O
InChIInChI=1S/C16H21N3O3/c1-2-10(16(20)21)5-3-6-11-9-18-14-12(11)7-4-8-13(14)15(17)19-22/h4,7-10,18,22H,2-3,5-6H2,1H3,(H2,17,19)(H,20,21)
InChIKeyJMOYTSVPPZLZOD-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.70
Rot. Bonds7

About 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid

2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid (PubChem CID 173040182) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid
PubChem CID173040182
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid
SMILESCCC(CCCc1c[nH]c2c(C(N)=NO)cccc12)C(=O)O
InChIInChI=1S/C16H21N3O3/c1-2-10(16(20)21)5-3-6-11-9-18-14-12(11)7-4-8-13(14)15(17)19-22/h4,7-10,18,22H,2-3,5-6H2,1H3,(H2,17,19)(H,20,21)
InChIKeyJMOYTSVPPZLZOD-UHFFFAOYSA-N
XLogP2.70
TPSA111.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
CID 19438891
ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate
CID 72528333
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
2-butyl-N'-hydroxybenzenecarboximidamide
CID 141269238
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
1-butan-2-yl-2-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine
CID 111117715
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
ethyl 3-[6-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate
CID 72528331
1,1-diethyl-2-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine
CID 111807078

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid?
The IUPAC name of 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid (CID 173040182) is 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid.
What is the SMILES notation for 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid?
The canonical SMILES for 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid is CCC(CCCc1c[nH]c2c(C(N)=NO)cccc12)C(=O)O.
What is the InChIKey of 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid?
The InChIKey is JMOYTSVPPZLZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-10(16(20)21)5-3-6-11-9-18-14-12(11)7-4-8-13(14)15(17)19-22/h4,7-10,18,22H,2-3,5-6H2,1H3,(H2,17,19)(H,20,21).
What are the key properties of 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid?
2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid is sourced from PubChem (CID 173040182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).