methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate

C14H17N3O3 — CID 3754545

IUPACmethyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1/N=C/N(C)C
InChIInChI=1S/C14H17N3O3/c1-17(2)8-15-12-10-6-5-9(19-3)7-11(10)16-13(12)14(18)20-4/h5-8,16H,1-4H3/b15-8+
InChIKeySFLDAKIQUWYBQM-OVCLIPMQSA-N
MW275.31 g/mol
LogP2.18
Rot. Bonds4

About methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate

methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate (PubChem CID 3754545) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate
PubChem CID3754545
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1/N=C/N(C)C
InChIInChI=1S/C14H17N3O3/c1-17(2)8-15-12-10-6-5-9(19-3)7-11(10)16-13(12)14(18)20-4/h5-8,16H,1-4H3/b15-8+
InChIKeySFLDAKIQUWYBQM-OVCLIPMQSA-N
XLogP2.18
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate (CID 3754545) is methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1/N=C/N(C)C.
What is the InChIKey of methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is SFLDAKIQUWYBQM-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17(2)8-15-12-10-6-5-9(19-3)7-11(10)16-13(12)14(18)20-4/h5-8,16H,1-4H3/b15-8+.
What are the key properties of methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate?
methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylaminomethylideneamino)-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 3754545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).