[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid

C12H14ClN4O5P — CID 23073140

IUPAC[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid
SMILESCn1c(C(=O)N=C(N)N)cc2c(Cl)cc(OCP(=O)(O)O)cc21
InChIInChI=1S/C12H14ClN4O5P/c1-17-9-3-6(22-5-23(19,20)21)2-8(13)7(9)4-10(17)11(18)16-12(14)15/h2-4H,5H2,1H3,(H2,19,20,21)(H4,14,15,16,18)
InChIKeyKTDPRVQZTCXOTO-UHFFFAOYSA-N
MW360.69 g/mol
LogP0.76
Rot. Bonds4

About [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid

[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid (PubChem CID 23073140) has the molecular formula C12H14ClN4O5P and a molecular weight of 360.69 g/mol. Its IUPAC name is [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid
PubChem CID23073140
Molecular FormulaC12H14ClN4O5P
Molecular Weight360.69 g/mol
Exact Mass360.04
IUPAC Name[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid
SMILESCn1c(C(=O)N=C(N)N)cc2c(Cl)cc(OCP(=O)(O)O)cc21
InChIInChI=1S/C12H14ClN4O5P/c1-17-9-3-6(22-5-23(19,20)21)2-8(13)7(9)4-10(17)11(18)16-12(14)15/h2-4H,5H2,1H3,(H2,19,20,21)(H4,14,15,16,18)
InChIKeyKTDPRVQZTCXOTO-UHFFFAOYSA-N
XLogP0.76
TPSA153.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.69
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-6-yl]oxymethylphosphonic acid?
The IUPAC name of [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid (CID 23073140) is [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid is Cn1c(C(=O)N=C(N)N)cc2c(Cl)cc(OCP(=O)(O)O)cc21.
What is the InChIKey of [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid?
The InChIKey is KTDPRVQZTCXOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN4O5P/c1-17-9-3-6(22-5-23(19,20)21)2-8(13)7(9)4-10(17)11(18)16-12(14)15/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-6-yl]oxymethylphosphonic acid?
[4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid has a molecular weight of 360.69 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(diaminomethylidenecarbamoyl)-1-methylindol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 23073140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).