methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate

C12H12INO3 — CID 3872397

IUPACmethyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate
SMILESCOC(=O)C1=C(I)c2cc(OC)ccc2C1N
InChIInChI=1S/C12H12INO3/c1-16-6-3-4-7-8(5-6)10(13)9(11(7)14)12(15)17-2/h3-5,11H,14H2,1-2H3
InChIKeyNYSZWAXFICMMDU-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.03
Rot. Bonds2

About methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate

methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate (PubChem CID 3872397) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate
PubChem CID3872397
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Namemethyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate
SMILESCOC(=O)C1=C(I)c2cc(OC)ccc2C1N
InChIInChI=1S/C12H12INO3/c1-16-6-3-4-7-8(5-6)10(13)9(11(7)14)12(15)17-2/h3-5,11H,14H2,1-2H3
InChIKeyNYSZWAXFICMMDU-UHFFFAOYSA-N
XLogP2.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate?
The IUPAC name of methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate (CID 3872397) is methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate?
The canonical SMILES for methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate is COC(=O)C1=C(I)c2cc(OC)ccc2C1N.
What is the InChIKey of methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate?
The InChIKey is NYSZWAXFICMMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-16-6-3-4-7-8(5-6)10(13)9(11(7)14)12(15)17-2/h3-5,11H,14H2,1-2H3.
What are the key properties of methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate?
methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate has a molecular weight of 345.14 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-iodo-5-methoxy-1H-indene-2-carboxylate is sourced from PubChem (CID 3872397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).