[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid

C12H14ClN4O4P — CID 12988055

IUPAC[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid
SMILESCn1c(C(=O)N=C(N)N)cc2c(Cl)ccc(CP(=O)(O)O)c21
InChIInChI=1S/C12H14ClN4O4P/c1-17-9(11(18)16-12(14)15)4-7-8(13)3-2-6(10(7)17)5-22(19,20)21/h2-4H,5H2,1H3,(H2,19,20,21)(H4,14,15,16,18)
InChIKeyLDWISDXOWDYSMI-UHFFFAOYSA-N
MW344.70 g/mol
LogP0.92
Rot. Bonds3

About [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid

[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid (PubChem CID 12988055) has the molecular formula C12H14ClN4O4P and a molecular weight of 344.70 g/mol. Its IUPAC name is [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid
PubChem CID12988055
Molecular FormulaC12H14ClN4O4P
Molecular Weight344.70 g/mol
Exact Mass344.04
IUPAC Name[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid
SMILESCn1c(C(=O)N=C(N)N)cc2c(Cl)ccc(CP(=O)(O)O)c21
InChIInChI=1S/C12H14ClN4O4P/c1-17-9(11(18)16-12(14)15)4-7-8(13)3-2-6(10(7)17)5-22(19,20)21/h2-4H,5H2,1H3,(H2,19,20,21)(H4,14,15,16,18)
InChIKeyLDWISDXOWDYSMI-UHFFFAOYSA-N
XLogP0.92
TPSA143.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.70
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid?
The IUPAC name of [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid (CID 12988055) is [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid.
What is the SMILES notation for [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid?
The canonical SMILES for [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid is Cn1c(C(=O)N=C(N)N)cc2c(Cl)ccc(CP(=O)(O)O)c21.
What is the InChIKey of [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid?
The InChIKey is LDWISDXOWDYSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN4O4P/c1-17-9(11(18)16-12(14)15)4-7-8(13)3-2-6(10(7)17)5-22(19,20)21/h2-4H,5H2,1H3,(H2,19,20,21)(H4,14,15,16,18).
What are the key properties of [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid?
[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid has a molecular weight of 344.70 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-7-yl]methylphosphonic acid is sourced from PubChem (CID 12988055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).