ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate

C17H20INO4 — CID 134839225

IUPACethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(COC3CCCCO3)c2c1I
InChIInChI=1S/C17H20INO4/c1-2-21-17(20)16-15(18)14-11(6-5-7-12(14)19-16)10-23-13-8-3-4-9-22-13/h5-7,13,19H,2-4,8-10H2,1H3
InChIKeyNSZPRCCRFJMANT-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.99
Rot. Bonds5

About ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate

ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate (PubChem CID 134839225) has the molecular formula C17H20INO4 and a molecular weight of 429.25 g/mol. Its IUPAC name is ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate
PubChem CID134839225
Molecular FormulaC17H20INO4
Molecular Weight429.25 g/mol
Exact Mass429.04
IUPAC Nameethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(COC3CCCCO3)c2c1I
InChIInChI=1S/C17H20INO4/c1-2-21-17(20)16-15(18)14-11(6-5-7-12(14)19-16)10-23-13-8-3-4-9-22-13/h5-7,13,19H,2-4,8-10H2,1H3
InChIKeyNSZPRCCRFJMANT-UHFFFAOYSA-N
XLogP3.99
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
ethyl 1-(2-methoxy-2-oxoethyl)-3-(oxan-2-yloxymethyl)-1H-indene-2-carboxylate
CID 11153026
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-[(3-methyl-2-nitrophenyl)methoxy]oxane
CID 11622955
methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate
CID 11191384
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate
CID 102538257
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate (CID 134839225) is ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cccc(COC3CCCCO3)c2c1I.
What is the InChIKey of ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate?
The InChIKey is NSZPRCCRFJMANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO4/c1-2-21-17(20)16-15(18)14-11(6-5-7-12(14)19-16)10-23-13-8-3-4-9-22-13/h5-7,13,19H,2-4,8-10H2,1H3.
What are the key properties of ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate?
ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate has a molecular weight of 429.25 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-(oxan-2-yloxymethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 134839225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).