4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde

C35H31F2NO5 — CID 156878577

IUPAC4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(-n2c(C3(C)CC(O)C3)c(-c3ccc(C=O)c(OC)c3)c3c(OCc4ccccc4)cc(F)cc32)ccc1F
InChIInChI=1S/C35H31F2NO5/c1-35(17-26(40)18-35)34-32(22-9-10-23(19-39)29(13-22)41-2)33-28(38(34)25-11-12-27(37)30(16-25)42-3)14-24(36)15-31(33)43-20-21-7-5-4-6-8-21/h4-16,19,26,40H,17-18,20H2,1-3H3
InChIKeyCQUQVBJFEMPFFX-UHFFFAOYSA-N
MW583.63 g/mol
LogP7.40
Rot. Bonds9

About 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde (PubChem CID 156878577) has the molecular formula C35H31F2NO5 and a molecular weight of 583.63 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde
PubChem CID156878577
Molecular FormulaC35H31F2NO5
Molecular Weight583.63 g/mol
Exact Mass583.22
IUPAC Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde
SMILESCOc1cc(-n2c(C3(C)CC(O)C3)c(-c3ccc(C=O)c(OC)c3)c3c(OCc4ccccc4)cc(F)cc32)ccc1F
InChIInChI=1S/C35H31F2NO5/c1-35(17-26(40)18-35)34-32(22-9-10-23(19-39)29(13-22)41-2)33-28(38(34)25-11-12-27(37)30(16-25)42-3)14-24(36)15-31(33)43-20-21-7-5-4-6-8-21/h4-16,19,26,40H,17-18,20H2,1-3H3
InChIKeyCQUQVBJFEMPFFX-UHFFFAOYSA-N
XLogP7.40
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
CID 156879009
5-(3-fluoro-4-phenylmethoxyphenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 59599822
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
CID 166780126
2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid
CID 166771863
2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943
6-fluoro-1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-3-methyl-4-phenylmethoxyindole
CID 156879217
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate
CID 175398698
3,5-difluoro-2-(4-phenylmethoxyphenyl)benzaldehyde
CID 170457674

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde?
The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde (CID 156878577) is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde.
What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde?
The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde is COc1cc(-n2c(C3(C)CC(O)C3)c(-c3ccc(C=O)c(OC)c3)c3c(OCc4ccccc4)cc(F)cc32)ccc1F.
What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde?
The InChIKey is CQUQVBJFEMPFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2NO5/c1-35(17-26(40)18-35)34-32(22-9-10-23(19-39)29(13-22)41-2)33-28(38(34)25-11-12-27(37)30(16-25)42-3)14-24(36)15-31(33)43-20-21-7-5-4-6-8-21/h4-16,19,26,40H,17-18,20H2,1-3H3.
What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde?
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde has a molecular weight of 583.63 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde is sourced from PubChem (CID 156878577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).