3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid

C14H23N5O7S — CID 18403964

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid
SMILESNCCc1c[nH]c2ccc(O)cc12.O=S(=O)(O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)
InChIKeyPDHYUJPARVVLKD-UHFFFAOYSA-N
MW405.43 g/mol
LogP-0.38
Rot. Bonds4

About 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid

3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid (PubChem CID 18403964) has the molecular formula C14H23N5O7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid
PubChem CID18403964
Molecular FormulaC14H23N5O7S
Molecular Weight405.43 g/mol
Exact Mass405.13
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid
SMILESNCCc1c[nH]c2ccc(O)cc12.O=S(=O)(O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)
InChIKeyPDHYUJPARVVLKD-UHFFFAOYSA-N
XLogP-0.38
TPSA227.05 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid (CID 18403964) is 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid is NCCc1c[nH]c2ccc(O)cc12.O=S(=O)(O)O.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid?
The InChIKey is PDHYUJPARVVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4).
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid?
3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid has a molecular weight of 405.43 g/mol, XLogP of -0.38, 4 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;2-[carbamimidoyl(methyl)amino]acetic acid;sulfuric acid is sourced from PubChem (CID 18403964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).