ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate

C14H17N3O3 — CID 149163527

IUPACethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(C(N)=NO)c2cc[nH]c12
InChIInChI=1S/C14H17N3O3/c1-2-20-12(18)6-4-9-3-5-11(14(15)17-19)10-7-8-16-13(9)10/h3,5,7-8,16,19H,2,4,6H2,1H3,(H2,15,17)
InChIKeyKTKJOBSZBZGOME-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.76
Rot. Bonds5

About ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate

ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate (PubChem CID 149163527) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate
PubChem CID149163527
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(C(N)=NO)c2cc[nH]c12
InChIInChI=1S/C14H17N3O3/c1-2-20-12(18)6-4-9-3-5-11(14(15)17-19)10-7-8-16-13(9)10/h3,5,7-8,16,19H,2,4,6H2,1H3,(H2,15,17)
InChIKeyKTKJOBSZBZGOME-UHFFFAOYSA-N
XLogP1.76
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

L-Tryptophan
CID 6305
Indole-3-Acetic Acid
CID 802
1H-Indole-3-propanoic acid
CID 3744
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
Methyl indole-3-acetate
CID 74706
Hypaphorine
CID 442106
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
L-Tryptophan, methyl ester
CID 77980

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate?
The IUPAC name of ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate (CID 149163527) is ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate is CCOC(=O)CCc1ccc(C(N)=NO)c2cc[nH]c12.
What is the InChIKey of ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate?
The InChIKey is KTKJOBSZBZGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-20-12(18)6-4-9-3-5-11(14(15)17-19)10-7-8-16-13(9)10/h3,5,7-8,16,19H,2,4,6H2,1H3,(H2,15,17).
What are the key properties of ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate?
ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate has a molecular weight of 275.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate is sourced from PubChem (CID 149163527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).