2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid

C20H20N4O3 — CID 137124034

IUPAC2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=N/C(CCc2c[nH]c3ccccc23)C(=O)O)c(O)c1
InChIInChI=1S/C20H20N4O3/c21-19(22)12-5-6-14(18(25)9-12)11-24-17(20(26)27)8-7-13-10-23-16-4-2-1-3-15(13)16/h1-6,9-11,17,23,25H,7-8H2,(H3,21,22)(H,26,27)/b24-11+
InChIKeyIRJAPOBIQWYRQC-BHGWPJFGSA-N
MW364.41 g/mol
LogP2.66
Rot. Bonds7

About 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid

2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 137124034) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID137124034
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=N/C(CCc2c[nH]c3ccccc23)C(=O)O)c(O)c1
InChIInChI=1S/C20H20N4O3/c21-19(22)12-5-6-14(18(25)9-12)11-24-17(20(26)27)8-7-13-10-23-16-4-2-1-3-15(13)16/h1-6,9-11,17,23,25H,7-8H2,(H3,21,22)(H,26,27)/b24-11+
InChIKeyIRJAPOBIQWYRQC-BHGWPJFGSA-N
XLogP2.66
TPSA135.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-5-(diaminomethylideneamino)pentanoic acid
CID 136898758
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
2-(5-carbamimidoyl-1H-indol-3-yl)-N-(4-phenylphenyl)acetamide
CID 18800618
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
3-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide
CID 10224952
[[(2R)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoyl]oxy-dimethylsilyl] (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoate
CID 135405337
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56683904
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid (CID 137124034) is 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid is [H]/N=C(\N)c1ccc(/C=N/C(CCc2c[nH]c3ccccc23)C(=O)O)c(O)c1.
What is the InChIKey of 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is IRJAPOBIQWYRQC-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H20N4O3/c21-19(22)12-5-6-14(18(25)9-12)11-24-17(20(26)27)8-7-13-10-23-16-4-2-1-3-15(13)16/h1-6,9-11,17,23,25H,7-8H2,(H3,21,22)(H,26,27)/b24-11+.
What are the key properties of 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid?
2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoyl-2-hydroxyphenyl)methylideneamino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 137124034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).