ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate

C18H16INO3 — CID 25147379

IUPACethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1I
InChIInChI=1S/C18H16INO3/c1-2-22-18(21)17-16(19)14-10-13(8-9-15(14)20-17)23-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3
InChIKeyJVXRCDXPNCTZBR-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.53
Rot. Bonds5

About ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate

ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 25147379) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID25147379
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Nameethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1I
InChIInChI=1S/C18H16INO3/c1-2-22-18(21)17-16(19)14-10-13(8-9-15(14)20-17)23-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3
InChIKeyJVXRCDXPNCTZBR-UHFFFAOYSA-N
XLogP4.53
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 18677983
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 2-(diaminomethylideneamino)-5-phenylmethoxy-1H-indole-3-carboxylate;methanethiol;N-methylmethanamine;prop-1-ene
CID 142913786
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate (CID 25147379) is ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1I.
What is the InChIKey of ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is JVXRCDXPNCTZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO3/c1-2-22-18(21)17-16(19)14-10-13(8-9-15(14)20-17)23-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3.
What are the key properties of ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate?
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 421.23 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 25147379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).