2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid

C21H24N6O3 — CID 22744307

IUPAC2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CCNC(CO)C(=O)O)cc1
InChIInChI=1S/C21H24N6O3/c22-19(23)12-3-1-11(2-4-12)18-15(7-8-26-17(10-28)21(29)30)14-6-5-13(20(24)25)9-16(14)27-18/h1-6,9,17,26-28H,7-8,10H2,(H3,22,23)(H3,24,25)(H,29,30)
InChIKeyZDSDBAZRSXLXGU-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.98
Rot. Bonds9

About 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid

2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid (PubChem CID 22744307) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid
PubChem CID22744307
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CCNC(CO)C(=O)O)cc1
InChIInChI=1S/C21H24N6O3/c22-19(23)12-3-1-11(2-4-12)18-15(7-8-26-17(10-28)21(29)30)14-6-5-13(20(24)25)9-16(14)27-18/h1-6,9,17,26-28H,7-8,10H2,(H3,22,23)(H3,24,25)(H,29,30)
InChIKeyZDSDBAZRSXLXGU-UHFFFAOYSA-N
XLogP0.98
TPSA185.09 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 50.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid (CID 22744307) is 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid is [H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CCNC(CO)C(=O)O)cc1.
What is the InChIKey of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid?
The InChIKey is ZDSDBAZRSXLXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c22-19(23)12-3-1-11(2-4-12)18-15(7-8-26-17(10-28)21(29)30)14-6-5-13(20(24)25)9-16(14)27-18/h1-6,9,17,26-28H,7-8,10H2,(H3,22,23)(H3,24,25)(H,29,30).
What are the key properties of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid?
2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid has a molecular weight of 408.46 g/mol, XLogP of 0.98, 9 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]ethylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22744307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).