2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid

C18H18N6O3S — CID 123846933

IUPAC2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
SMILESNNC(=NCSCC(=O)O)c1cc(N=O)cc(-c2ccc3[nH]c(N)cc3c2)c1
InChIInChI=1S/C18H18N6O3S/c19-16-7-12-3-10(1-2-15(12)22-16)11-4-13(6-14(5-11)24-27)18(23-20)21-9-28-8-17(25)26/h1-7,22H,8-9,19-20H2,(H,21,23)(H,25,26)
InChIKeyGACFIDQUKXMGHO-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.80
Rot. Bonds7

About 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid

2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid (PubChem CID 123846933) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
PubChem CID123846933
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid
SMILESNNC(=NCSCC(=O)O)c1cc(N=O)cc(-c2ccc3[nH]c(N)cc3c2)c1
InChIInChI=1S/C18H18N6O3S/c19-16-7-12-3-10(1-2-15(12)22-16)11-4-13(6-14(5-11)24-27)18(23-20)21-9-28-8-17(25)26/h1-7,22H,8-9,19-20H2,(H,21,23)(H,25,26)
InChIKeyGACFIDQUKXMGHO-UHFFFAOYSA-N
XLogP2.80
TPSA158.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid (CID 123846933) is 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid is NNC(=NCSCC(=O)O)c1cc(N=O)cc(-c2ccc3[nH]c(N)cc3c2)c1.
What is the InChIKey of 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
The InChIKey is GACFIDQUKXMGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c19-16-7-12-3-10(1-2-15(12)22-16)11-4-13(6-14(5-11)24-27)18(23-20)21-9-28-8-17(25)26/h1-7,22H,8-9,19-20H2,(H,21,23)(H,25,26).
What are the key properties of 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid?
2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid has a molecular weight of 398.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[3-(2-amino-1H-indol-5-yl)-5-nitrosophenyl]-hydrazinylmethylidene]amino]methylsulfanyl]acetic acid is sourced from PubChem (CID 123846933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).