[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone

C21H19F2NO4 — CID 90928859

IUPAC[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone
SMILESC=C(F)c1ccc(C(=O)n2c(C)c(CC(O)O)c3cc(OC)c(F)cc32)cc1
InChIInChI=1S/C21H19F2NO4/c1-11(22)13-4-6-14(7-5-13)21(27)24-12(2)15(9-20(25)26)16-8-19(28-3)17(23)10-18(16)24/h4-8,10,20,25-26H,1,9H2,2-3H3
InChIKeyCKIRJIZGRPFIQK-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.58
Rot. Bonds5

About [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone

[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone (PubChem CID 90928859) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone
PubChem CID90928859
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone
SMILESC=C(F)c1ccc(C(=O)n2c(C)c(CC(O)O)c3cc(OC)c(F)cc32)cc1
InChIInChI=1S/C21H19F2NO4/c1-11(22)13-4-6-14(7-5-13)21(27)24-12(2)15(9-20(25)26)16-8-19(28-3)17(23)10-18(16)24/h4-8,10,20,25-26H,1,9H2,2-3H3
InChIKeyCKIRJIZGRPFIQK-UHFFFAOYSA-N
XLogP3.58
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 18453961
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487790
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
CID 18453950
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 91121279
N-butyl-2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetamide
CID 69487191
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]hexanamide
CID 91439556
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 87893493
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone?
The IUPAC name of [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone (CID 90928859) is [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone.
What is the SMILES notation for [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone?
The canonical SMILES for [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone is C=C(F)c1ccc(C(=O)n2c(C)c(CC(O)O)c3cc(OC)c(F)cc32)cc1.
What is the InChIKey of [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone?
The InChIKey is CKIRJIZGRPFIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-11(22)13-4-6-14(7-5-13)21(27)24-12(2)15(9-20(25)26)16-8-19(28-3)17(23)10-18(16)24/h4-8,10,20,25-26H,1,9H2,2-3H3.
What are the key properties of [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone?
[3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone has a molecular weight of 387.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dihydroxyethyl)-6-fluoro-5-methoxy-2-methylindol-1-yl]-[4-(1-fluoroethenyl)phenyl]methanone is sourced from PubChem (CID 90928859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).