methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate

C17H13ClN2O3 — CID 173077659

IUPACmethyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c2ccccc2n1-c1ccc(C=NO)cc1
InChIInChI=1S/C17H13ClN2O3/c1-23-17(21)16-15(18)13-4-2-3-5-14(13)20(16)12-8-6-11(7-9-12)10-19-22/h2-10,22H,1H3
InChIKeyBETKDSJCKAJVQI-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.88
Rot. Bonds3

About methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate

methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate (PubChem CID 173077659) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate
PubChem CID173077659
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Namemethyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c2ccccc2n1-c1ccc(C=NO)cc1
InChIInChI=1S/C17H13ClN2O3/c1-23-17(21)16-15(18)13-4-2-3-5-14(13)20(16)12-8-6-11(7-9-12)10-19-22/h2-10,22H,1H3
InChIKeyBETKDSJCKAJVQI-UHFFFAOYSA-N
XLogP3.88
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate?
The IUPAC name of methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate (CID 173077659) is methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate is COC(=O)c1c(Cl)c2ccccc2n1-c1ccc(C=NO)cc1.
What is the InChIKey of methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate?
The InChIKey is BETKDSJCKAJVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-23-17(21)16-15(18)13-4-2-3-5-14(13)20(16)12-8-6-11(7-9-12)10-19-22/h2-10,22H,1H3.
What are the key properties of methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate?
methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate has a molecular weight of 328.76 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-[4-(hydroxyiminomethyl)phenyl]indole-2-carboxylate is sourced from PubChem (CID 173077659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).