1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one

C24H27ClFNO3 — CID 149282514

IUPAC1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one
SMILESCOc1cc(-c2cc3cc(OCCCCl)ccc3n2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C24H27ClFNO3/c1-16(2)11-19(28)15-27-22-8-6-20(30-10-4-9-25)12-18(22)13-23(27)17-5-7-21(26)24(14-17)29-3/h5-8,12-14,16H,4,9-11,15H2,1-3H3
InChIKeyXTFRHAJSYKCAAU-UHFFFAOYSA-N
MW431.94 g/mol
LogP6.08
Rot. Bonds10

About 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one

1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one (PubChem CID 149282514) has the molecular formula C24H27ClFNO3 and a molecular weight of 431.94 g/mol. Its IUPAC name is 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one
PubChem CID149282514
Molecular FormulaC24H27ClFNO3
Molecular Weight431.94 g/mol
Exact Mass431.17
IUPAC Name1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one
SMILESCOc1cc(-c2cc3cc(OCCCCl)ccc3n2CC(=O)CC(C)C)ccc1F
InChIInChI=1S/C24H27ClFNO3/c1-16(2)11-19(28)15-27-22-8-6-20(30-10-4-9-25)12-18(22)13-23(27)17-5-7-21(26)24(14-17)29-3/h5-8,12-14,16H,4,9-11,15H2,1-3H3
InChIKeyXTFRHAJSYKCAAU-UHFFFAOYSA-N
XLogP6.08
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]indol-1-yl]-4-methylpentan-2-one
CID 159485846
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666375
2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158278704
2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide
CID 67121478
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
2-(4-fluoro-3-methoxyphenoxy)ethanamine
CID 83697045
5-chloro-1-[[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]methyl]indazole
CID 175809986
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877
5-methoxy-1-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)indole
CID 164622798
N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide
CID 140666348
N-[1-[2-(3-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666340
4-(3-chloropropoxy)-2-methoxyaniline
CID 144945776

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one (CID 149282514) is 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one is COc1cc(-c2cc3cc(OCCCCl)ccc3n2CC(=O)CC(C)C)ccc1F.
What is the InChIKey of 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one?
The InChIKey is XTFRHAJSYKCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO3/c1-16(2)11-19(28)15-27-22-8-6-20(30-10-4-9-25)12-18(22)13-23(27)17-5-7-21(26)24(14-17)29-3/h5-8,12-14,16H,4,9-11,15H2,1-3H3.
What are the key properties of 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one?
1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one has a molecular weight of 431.94 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloropropoxy)-2-(4-fluoro-3-methoxyphenyl)indol-1-yl]-4-methylpentan-2-one is sourced from PubChem (CID 149282514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).