tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate

C21H22INO4 — CID 177277556

IUPACtert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
SMILESCOc1ccc(COc2ccc3c(I)cn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C21H22INO4/c1-21(2,3)27-20(24)23-12-18(22)17-10-9-16(11-19(17)23)26-13-14-5-7-15(25-4)8-6-14/h5-12H,13H2,1-4H3
InChIKeyXUWQSTHNGHXBKP-UHFFFAOYSA-N
MW479.31 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate

tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate (PubChem CID 177277556) has the molecular formula C21H22INO4 and a molecular weight of 479.31 g/mol. Its IUPAC name is tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
PubChem CID177277556
Molecular FormulaC21H22INO4
Molecular Weight479.31 g/mol
Exact Mass479.06
IUPAC Nametert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
SMILESCOc1ccc(COc2ccc3c(I)cn(C(=O)OC(C)(C)C)c3c2)cc1
InChIInChI=1S/C21H22INO4/c1-21(2,3)27-20(24)23-12-18(22)17-10-9-16(11-19(17)23)26-13-14-5-7-15(25-4)8-6-14/h5-12H,13H2,1-4H3
InChIKeyXUWQSTHNGHXBKP-UHFFFAOYSA-N
XLogP5.62
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.31
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
tert-butyl 3-iodo-5,7-dihydrofuro[3,4-f]indole-1-carboxylate
CID 176913514
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
CID 134944567
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 159571876
CID 153276556
CID 153276556
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate (CID 177277556) is tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate is COc1ccc(COc2ccc3c(I)cn(C(=O)OC(C)(C)C)c3c2)cc1.
What is the InChIKey of tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate?
The InChIKey is XUWQSTHNGHXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22INO4/c1-21(2,3)27-20(24)23-12-18(22)17-10-9-16(11-19(17)23)26-13-14-5-7-15(25-4)8-6-14/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate?
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate has a molecular weight of 479.31 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate is sourced from PubChem (CID 177277556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).