5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde

C20H20FNO2 — CID 3834483

IUPAC5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde
SMILESCCCCc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(C=O)c2c1
InChIInChI=1S/C20H20FNO2/c1-3-4-5-13-6-8-18-15(10-13)16(12-23)20(22-18)14-7-9-19(24-2)17(21)11-14/h6-12,22H,3-5H2,1-2H3
InChIKeyUFXMNLPIVROCSA-UHFFFAOYSA-N
MW325.38 g/mol
LogP5.14
Rot. Bonds6

About 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde

5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde (PubChem CID 3834483) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde
PubChem CID3834483
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde
SMILESCCCCc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(C=O)c2c1
InChIInChI=1S/C20H20FNO2/c1-3-4-5-13-6-8-18-15(10-13)16(12-23)20(22-18)14-7-9-19(24-2)17(21)11-14/h6-12,22H,3-5H2,1-2H3
InChIKeyUFXMNLPIVROCSA-UHFFFAOYSA-N
XLogP5.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.38
LogP ≤ 55.14
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

2-(3,4-difluorophenyl)-5-ethyl-1H-indole-3-carbaldehyde
CID 3777313
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
2-(3,4-difluorophenyl)-N,N-diethyl-3-formyl-1H-indole-5-sulfonamide
CID 3827821
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
(4-butylphenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63492657
2-(3-fluoro-4-methoxyphenyl)-10H-acridin-9-one
CID 25011613
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 5143161
6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
CID 91201784
2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3736320
4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde (CID 3834483) is 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde is CCCCc1ccc2[nH]c(-c3ccc(OC)c(F)c3)c(C=O)c2c1.
What is the InChIKey of 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde?
The InChIKey is UFXMNLPIVROCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-3-4-5-13-6-8-18-15(10-13)16(12-23)20(22-18)14-7-9-19(24-2)17(21)11-14/h6-12,22H,3-5H2,1-2H3.
What are the key properties of 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde?
5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde has a molecular weight of 325.38 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(3-fluoro-4-methoxyphenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3834483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).