[4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate

C67H62B2BrF2N5O15 — CID 157181580

IUPAC[4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(B(O)O)cccc2[nH]1.COC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2[nH]1.COC(=O)c1cc2c(Br)cccc2[nH]1.COC(=O)c1cc2c(Oc3ccccc3F)cccc2[nH]1.OCc1cc2c(Oc3ccccc3F)cccc2[nH]1
InChIInChI=1S/C16H20BNO4.C16H12FNO3.C15H12FNO2.C10H10BNO4.C10H8BrNO2/c1-15(2)16(3,4)22-17(21-15)11-7-6-8-12-10(11)9-13(18-12)14(19)20-5;1-20-16(19)13-9-10-12(18-13)6-4-8-14(10)21-15-7-3-2-5-11(15)17;16-12-4-1-2-6-15(12)19-14-7-3-5-13-11(14)8-10(9-18)17-13;1-16-10(13)9-5-6-7(11(14)15)3-2-4-8(6)12-9;1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h6-9,18H,1-5H3;2-9,18H,1H3;1-8,17-18H,9H2;2-5,12,14-15H,1H3;2-5,12H,1H3
InChIKeyAOPZHBIBACAVND-UHFFFAOYSA-N
MW1316.78 g/mol
LogP12.08
Rot. Bonds11

About [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate

[4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate (PubChem CID 157181580) has the molecular formula C67H62B2BrF2N5O15 and a molecular weight of 1316.78 g/mol. Its IUPAC name is [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
PubChem CID157181580
Molecular FormulaC67H62B2BrF2N5O15
Molecular Weight1316.78 g/mol
Exact Mass1315.36
IUPAC Name[4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(B(O)O)cccc2[nH]1.COC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2[nH]1.COC(=O)c1cc2c(Br)cccc2[nH]1.COC(=O)c1cc2c(Oc3ccccc3F)cccc2[nH]1.OCc1cc2c(Oc3ccccc3F)cccc2[nH]1
InChIInChI=1S/C16H20BNO4.C16H12FNO3.C15H12FNO2.C10H10BNO4.C10H8BrNO2/c1-15(2)16(3,4)22-17(21-15)11-7-6-8-12-10(11)9-13(18-12)14(19)20-5;1-20-16(19)13-9-10-12(18-13)6-4-8-14(10)21-15-7-3-2-5-11(15)17;16-12-4-1-2-6-15(12)19-14-7-3-5-13-11(14)8-10(9-18)17-13;1-16-10(13)9-5-6-7(11(14)15)3-2-4-8(6)12-9;1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h6-9,18H,1-5H3;2-9,18H,1H3;1-8,17-18H,9H2;2-5,12,14-15H,1H3;2-5,12H,1H3
InChIKeyAOPZHBIBACAVND-UHFFFAOYSA-N
XLogP12.08
TPSA281.76 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001316.78
LogP ≤ 512.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate with MolForge

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Related Compounds

4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol
CID 157456623
methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-phenoxy-1H-indole-2-carboxylate;(6-phenoxy-1H-indol-2-yl)methanol
CID 157646060
2-fluorobenzaldehyde;2-(4-fluorophenoxy)benzaldehyde;[4-(4-fluorophenoxy)-1H-indol-2-yl]methanol;methyl (Z)-2-azido-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoate;methyl 4-(4-fluorophenoxy)-1H-indole-2-carboxylate;tungsten
CID 158391140
2-bromo-4-hydroxybenzaldehyde;4-bromo-2-(hydroxymethyl)-1H-indol-6-ol;bromo(methoxy)methane;2-bromo-4-(methoxymethoxy)benzaldehyde;bromomethylbenzene;(4-bromo-6-phenylmethoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[2-bromo-4-(methoxymethoxy)phenyl]prop-2-enoate;methyl 4-bromo-6-hydroxy-1H-indole-2-carboxylate;methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 158697878
sodium;tert-butyl N-[(2R)-1-[[6-(4-fluorophenyl)-4-methoxy-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2R)-2,5-diaminopentyl]-6-(4-fluorophenyl)-4-methoxy-1H-indole-2-carboxamide);6-(4-fluorophenyl)-4-methoxy-1H-indole-2-carboxylic acid;methane;methanol;methyl 6-bromo-4-methoxy-1H-indole-2-carboxylate;methyl 6-(4-fluorophenyl)-4-methoxy-1H-indole-2-carboxylate;hydroxide;hydrochloride
CID 162107767
1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate
CID 162189039
ethyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate;6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylic acid
CID 176322990

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
The IUPAC name of [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate (CID 157181580) is [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
The canonical SMILES for [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate is COC(=O)c1cc2c(B(O)O)cccc2[nH]1.COC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2[nH]1.COC(=O)c1cc2c(Br)cccc2[nH]1.COC(=O)c1cc2c(Oc3ccccc3F)cccc2[nH]1.OCc1cc2c(Oc3ccccc3F)cccc2[nH]1.
What is the InChIKey of [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
The InChIKey is AOPZHBIBACAVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO4.C16H12FNO3.C15H12FNO2.C10H10BNO4.C10H8BrNO2/c1-15(2)16(3,4)22-17(21-15)11-7-6-8-12-10(11)9-13(18-12)14(19)20-5;1-20-16(19)13-9-10-12(18-13)6-4-8-14(10)21-15-7-3-2-5-11(15)17;16-12-4-1-2-6-15(12)19-14-7-3-5-13-11(14)8-10(9-18)17-13;1-16-10(13)9-5-6-7(11(14)15)3-2-4-8(6)12-9;1-14-10(13)9-5-6-7(11)3-2-4-8(6)12-9/h6-9,18H,1-5H3;2-9,18H,1H3;1-8,17-18H,9H2;2-5,12,14-15H,1H3;2-5,12H,1H3.
What are the key properties of [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
[4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate has a molecular weight of 1316.78 g/mol, XLogP of 12.08, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenoxy)-1H-indol-2-yl]methanol;(2-methoxycarbonyl-1H-indol-4-yl)boronic acid;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-fluorophenoxy)-1H-indole-2-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 157181580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).