3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane

C61H75F12IN4O11 — CID 160827391

IUPAC3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane
SMILESC.C.C.C.C.C.COc1ccc(C(OC)c2c[nH]c3ncccc23)cc1OCC(F)(F)F.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OCC(F)(F)F.COc1ccc(Cc2c[nH]c3ncccc23)cc1OCC(F)(F)F.FC(F)(F)CI
InChIInChI=1S/C18H17F3N2O3.C17H15F3N2O2.C10H9F3O3.C8H8O3.C2H2F3I.6CH4/c1-24-14-6-5-11(8-15(14)26-10-18(19,20)21)16(25-2)13-9-23-17-12(13)4-3-7-22-17;1-23-14-5-4-11(8-15(14)24-10-17(18,19)20)7-12-9-22-16-13(12)3-2-6-21-16;1-15-8-3-2-7(5-14)4-9(8)16-6-10(11,12)13;1-11-8-3-2-6(5-9)4-7(8)10;3-2(4,5)1-6;;;;;;/h3-9,16H,10H2,1-2H3,(H,22,23);2-6,8-9H,7,10H2,1H3,(H,21,22);2-5H,6H2,1H3;2-5,10H,1H3;1H2;6*1H4
InChIKeySGJAOIZLKBKOPD-UHFFFAOYSA-N
MW1395.17 g/mol
LogP17.81
Rot. Bonds17

About 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane

3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane (PubChem CID 160827391) has the molecular formula C61H75F12IN4O11 and a molecular weight of 1395.17 g/mol. Its IUPAC name is 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane.

Molecular Properties

Compound Name3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane
PubChem CID160827391
Molecular FormulaC61H75F12IN4O11
Molecular Weight1395.17 g/mol
Exact Mass1394.43
IUPAC Name3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane
SMILESC.C.C.C.C.C.COc1ccc(C(OC)c2c[nH]c3ncccc23)cc1OCC(F)(F)F.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OCC(F)(F)F.COc1ccc(Cc2c[nH]c3ncccc23)cc1OCC(F)(F)F.FC(F)(F)CI
InChIInChI=1S/C18H17F3N2O3.C17H15F3N2O2.C10H9F3O3.C8H8O3.C2H2F3I.6CH4/c1-24-14-6-5-11(8-15(14)26-10-18(19,20)21)16(25-2)13-9-23-17-12(13)4-3-7-22-17;1-23-14-5-4-11(8-15(14)24-10-17(18,19)20)7-12-9-22-16-13(12)3-2-6-21-16;1-15-8-3-2-7(5-14)4-9(8)16-6-10(11,12)13;1-11-8-3-2-6(5-9)4-7(8)10;3-2(4,5)1-6;;;;;;/h3-9,16H,10H2,1-2H3,(H,22,23);2-6,8-9H,7,10H2,1H3,(H,21,22);2-5H,6H2,1H3;2-5,10H,1H3;1H2;6*1H4
InChIKeySGJAOIZLKBKOPD-UHFFFAOYSA-N
XLogP17.81
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.17
LogP ≤ 517.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane with MolForge

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Related Compounds

3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane
CID 157879892
3-hydroxy-4-methoxybenzaldehyde;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane
CID 161841131
(Z)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69376923
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69376926
[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[4-[1-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]methanol;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;1-(4-chlorophenyl)ethanol;4-[1-(4-chlorophenyl)ethoxy]-3-methoxybenzaldehyde;3-[[4-[1-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-hydroxy-3-methoxybenzaldehyde;methane
CID 157479262
3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)benzaldehyde;3-[[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;3-[(4-chloro-2-fluorophenyl)methoxy]-2-hydroxybenzaldehyde;1H-pyrrolo[2,3-b]pyridine
CID 157641674
[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[4-[1-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]methanol;tert-butyl-(3-iodopyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;1-(4-chlorophenyl)ethanol;4-[1-(4-chlorophenyl)ethoxy]-3-methoxybenzaldehyde;3-[[4-[1-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-hydroxy-3-methoxybenzaldehyde;methane
CID 158052803
2-fluoro-4-hydroxy-5-methoxybenzaldehyde;2-fluoro-5-methoxy-4-phenylmethoxybenzaldehyde;3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine;[3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol;methane
CID 158213602
[2-ethoxy-3-[(2-fluorophenyl)methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(2-ethoxy-3-hydroxyphenyl)-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanone;(2-fluorophenyl)methanol;methane
CID 158298295
2,4-difluorophenol;2,6-difluoro-3-phenylmethoxybenzaldehyde;2,4-difluoro-1-phenylmethoxybenzene;(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;(2,6-difluoro-3-phenylmethoxyphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 158654358
1-(bromomethyl)-4-chlorobenzene;4-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde;3-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-hydroxy-3-methoxybenzaldehyde;methane;1H-pyrrolo[2,3-b]pyridine
CID 158769693
2-fluoro-4-hydroxy-5-methoxybenzaldehyde;2-fluoro-5-methoxy-4-phenylmethoxybenzaldehyde;3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine;[3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane;(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol;5-fluoro-2-methoxy-4-[[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]phenol;methane
CID 159002214

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane?
The IUPAC name of 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane (CID 160827391) is 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane.
What is the SMILES notation for 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane?
The canonical SMILES for 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane is C.C.C.C.C.C.COc1ccc(C(OC)c2c[nH]c3ncccc23)cc1OCC(F)(F)F.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OCC(F)(F)F.COc1ccc(Cc2c[nH]c3ncccc23)cc1OCC(F)(F)F.FC(F)(F)CI.
What is the InChIKey of 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane?
The InChIKey is SGJAOIZLKBKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3.C17H15F3N2O2.C10H9F3O3.C8H8O3.C2H2F3I.6CH4/c1-24-14-6-5-11(8-15(14)26-10-18(19,20)21)16(25-2)13-9-23-17-12(13)4-3-7-22-17;1-23-14-5-4-11(8-15(14)24-10-17(18,19)20)7-12-9-22-16-13(12)3-2-6-21-16;1-15-8-3-2-7(5-14)4-9(8)16-6-10(11,12)13;1-11-8-3-2-6(5-9)4-7(8)10;3-2(4,5)1-6;;;;;;/h3-9,16H,10H2,1-2H3,(H,22,23);2-6,8-9H,7,10H2,1H3,(H,21,22);2-5H,6H2,1H3;2-5,10H,1H3;1H2;6*1H4.
What are the key properties of 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane?
3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane has a molecular weight of 1395.17 g/mol, XLogP of 17.81, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxybenzaldehyde;methane;3-[methoxy-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;4-methoxy-3-(2,2,2-trifluoroethoxy)benzaldehyde;3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;1,1,1-trifluoro-2-iodoethane is sourced from PubChem (CID 160827391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).