6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid

C32H24F2N2O5 — CID 159563432

IUPAC6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2F)cc1.COc1ccc(-c2cc3c(C=O)c[nH]c3cc2F)cc1
InChIInChI=1S/C16H12FNO3.C16H12FNO2/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17;1-20-12-4-2-10(3-5-12)13-6-14-11(9-19)8-18-16(14)7-15(13)17/h2-8,18H,1H3,(H,19,20);2-9,18H,1H3
InChIKeyMGXHXNIBZTZYSG-UHFFFAOYSA-N
MW554.55 g/mol
LogP7.48
Rot. Bonds6

About 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid

6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid (PubChem CID 159563432) has the molecular formula C32H24F2N2O5 and a molecular weight of 554.55 g/mol. Its IUPAC name is 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid
PubChem CID159563432
Molecular FormulaC32H24F2N2O5
Molecular Weight554.55 g/mol
Exact Mass554.17
IUPAC Name6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2F)cc1.COc1ccc(-c2cc3c(C=O)c[nH]c3cc2F)cc1
InChIInChI=1S/C16H12FNO3.C16H12FNO2/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17;1-20-12-4-2-10(3-5-12)13-6-14-11(9-19)8-18-16(14)7-15(13)17/h2-8,18H,1H3,(H,19,20);2-9,18H,1H3
InChIKeyMGXHXNIBZTZYSG-UHFFFAOYSA-N
XLogP7.48
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

FXIa-IN-7
CID 146672980
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
CID 164946664
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
(6-methoxy-1H-indol-3-yl)(2-(quinolin-6-ylmethylamino)phenyl)methanone
CID 44577878
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
6-Chloro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 71765801
2-[(5-methoxy-1H-indol-3-yl)methyl]-1H-indole-3-carbaldehyde
CID 118709592
(S)-4,6-Difluoro-5-(4-(tetrahydro-2H-pyran-2-yl)phenyl)-1H-indole-3-carboxylic Acid
CID 121396404
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682158
3-[[6-[3-[(3-methoxyphenyl)methyl]-1H-indol-6-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682160
4,6-difluoro-5-[4-[(2R)-oxan-2-yl]phenyl]-1H-indole-3-carboxylic acid
CID 137637206
8-carbamoyl-6-(3-fluoro-4-methoxyphenyl)-9H-carbazole-2-carboxylic acid
CID 66604871

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid (CID 159563432) is 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid is COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2F)cc1.COc1ccc(-c2cc3c(C=O)c[nH]c3cc2F)cc1.
What is the InChIKey of 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is MGXHXNIBZTZYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3.C16H12FNO2/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17;1-20-12-4-2-10(3-5-12)13-6-14-11(9-19)8-18-16(14)7-15(13)17/h2-8,18H,1H3,(H,19,20);2-9,18H,1H3.
What are the key properties of 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid?
6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 554.55 g/mol, XLogP of 7.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 159563432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).