amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate

C20H22N4O3 — CID 174718374

IUPACamino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(COc2ccc3[nH]cc(CCCC(=O)ON)c3c2)cc1
InChIInChI=1S/C20H22N4O3/c21-20(22)14-6-4-13(5-7-14)12-26-16-8-9-18-17(10-16)15(11-24-18)2-1-3-19(25)27-23/h4-11,24H,1-3,12,23H2,(H3,21,22)
InChIKeyUGRHZYLIPALGTK-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.77
Rot. Bonds8

About amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate

amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate (PubChem CID 174718374) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Nameamino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate
PubChem CID174718374
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameamino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(COc2ccc3[nH]cc(CCCC(=O)ON)c3c2)cc1
InChIInChI=1S/C20H22N4O3/c21-20(22)14-6-4-13(5-7-14)12-26-16-8-9-18-17(10-16)15(11-24-18)2-1-3-19(25)27-23/h4-11,24H,1-3,12,23H2,(H3,21,22)
InChIKeyUGRHZYLIPALGTK-UHFFFAOYSA-N
XLogP2.77
TPSA127.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

amino 4-[5-[(4-cyanophenyl)methoxy]-1H-indol-3-yl]butanoate
CID 175284289
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
2-[5-[(4-iodophenyl)methoxy]-1H-indol-3-yl]ethanamine
CID 154204464
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037
5-[5-(2-fluoroethoxy)-1H-indol-3-yl]pentan-2-imine
CID 159935629
N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 23598182
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
N-methyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-amine
CID 83968706
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552

Frequently Asked Questions

What is the IUPAC name of amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate?
The IUPAC name of amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate (CID 174718374) is amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate.
What is the SMILES notation for amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate?
The canonical SMILES for amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate is [H]/N=C(\N)c1ccc(COc2ccc3[nH]cc(CCCC(=O)ON)c3c2)cc1.
What is the InChIKey of amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate?
The InChIKey is UGRHZYLIPALGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-20(22)14-6-4-13(5-7-14)12-26-16-8-9-18-17(10-16)15(11-24-18)2-1-3-19(25)27-23/h4-11,24H,1-3,12,23H2,(H3,21,22).
What are the key properties of amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate?
amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate has a molecular weight of 366.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[5-[(4-carbamimidoylphenyl)methoxy]-1H-indol-3-yl]butanoate is sourced from PubChem (CID 174718374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).