1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one

C19H20F3N3O3 — CID 160511925

IUPAC1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
SMILESCn1ccc(OCCOc2cc3c(CCCC(=O)C(F)F)c[nH]c3cc2F)n1
InChIInChI=1S/C19H20F3N3O3/c1-25-6-5-18(24-25)28-8-7-27-17-9-13-12(3-2-4-16(26)19(21)22)11-23-15(13)10-14(17)20/h5-6,9-11,19,23H,2-4,7-8H2,1H3
InChIKeyQTDSYGFPHSRCCQ-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.66
Rot. Bonds10

About 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one

1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one (PubChem CID 160511925) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one.

Molecular Properties

Compound Name1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
PubChem CID160511925
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
SMILESCn1ccc(OCCOc2cc3c(CCCC(=O)C(F)F)c[nH]c3cc2F)n1
InChIInChI=1S/C19H20F3N3O3/c1-25-6-5-18(24-25)28-8-7-27-17-9-13-12(3-2-4-16(26)19(21)22)11-23-15(13)10-14(17)20/h5-6,9-11,19,23H,2-4,7-8H2,1H3
InChIKeyQTDSYGFPHSRCCQ-UHFFFAOYSA-N
XLogP3.66
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine
CID 122684766
(5S)-5-[6-chloro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]hexan-2-one
CID 158434049
1-[2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
CID 122697972
5-[2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one
CID 148796620
N-[(2R)-2-[6-fluoro-5-[2-(3-methylpyrazol-1-yl)ethoxy]-1H-indol-3-yl]propyl]acetamide
CID 122697968
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037
3-ethyl-6-fluoro-5-methoxy-1H-indole
CID 22356057
3-(4-chlorobutyl)-5,6-difluoro-1H-indole
CID 19438843
N-[3-(2-fluorophenoxy)propyl]-4-(1H-indol-3-yl)butanamide
CID 16574428
3-(5,6-diethoxy-1H-indol-3-yl)propan-1-amine
CID 83948710
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
The IUPAC name of 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one (CID 160511925) is 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one.
What is the SMILES notation for 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
The canonical SMILES for 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one is Cn1ccc(OCCOc2cc3c(CCCC(=O)C(F)F)c[nH]c3cc2F)n1.
What is the InChIKey of 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
The InChIKey is QTDSYGFPHSRCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-25-6-5-18(24-25)28-8-7-27-17-9-13-12(3-2-4-16(26)19(21)22)11-23-15(13)10-14(17)20/h5-6,9-11,19,23H,2-4,7-8H2,1H3.
What are the key properties of 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one?
1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one has a molecular weight of 395.38 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]pentan-2-one is sourced from PubChem (CID 160511925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).