5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde

C20H20FNO2 — CID 5143161

IUPAC5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
SMILESCOc1ccc(F)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1C=O
InChIInChI=1S/C20H20FNO2/c1-20(2,3)12-5-7-17-14(9-12)16(11-23)19(22-17)15-10-13(21)6-8-18(15)24-4/h5-11,22H,1-4H3
InChIKeyIRWNEECXOIMZBI-UHFFFAOYSA-N
MW325.38 g/mol
LogP5.09
Rot. Bonds3

About 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde

5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde (PubChem CID 5143161) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
PubChem CID5143161
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
SMILESCOc1ccc(F)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1C=O
InChIInChI=1S/C20H20FNO2/c1-20(2,3)12-5-7-17-14(9-12)16(11-23)19(22-17)15-10-13(21)6-8-18(15)24-4/h5-11,22H,1-4H3
InChIKeyIRWNEECXOIMZBI-UHFFFAOYSA-N
XLogP5.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 4640983
7-fluoro-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 3474339
7-ethyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 3798198
2-(5-chloro-2-methoxyphenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3778869
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
5-tert-butyl-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 850108
2-(5-chloro-2-methoxyphenyl)-5-morpholin-4-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3803877
2-(2-methoxy-5-methylphenyl)-5-piperidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3752137
2-(2-chlorophenyl)-5-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 3712734
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
5-fluoro-3-methoxy-1H-indole-2-carbaldehyde
CID 82402316
2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one
CID 169256709

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde (CID 5143161) is 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde is COc1ccc(F)cc1-c1[nH]c2ccc(C(C)(C)C)cc2c1C=O.
What is the InChIKey of 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde?
The InChIKey is IRWNEECXOIMZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-20(2,3)12-5-7-17-14(9-12)16(11-23)19(22-17)15-10-13(21)6-8-18(15)24-4/h5-11,22H,1-4H3.
What are the key properties of 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde?
5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde has a molecular weight of 325.38 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 5143161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).