2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol

C24H18F2N4O3 — CID 152513511

IUPAC2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol
SMILESCn1cc(C(O)(CF)c2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C24H18F2N4O3/c1-28-13-20(19-3-2-4-22(23(19)28)30(32)33)24(31,14-25)16-5-10-21-15(11-16)12-27-29(21)18-8-6-17(26)7-9-18/h2-13,31H,14H2,1H3
InChIKeyYGACEWFDKFBTFJ-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.77
Rot. Bonds5

About 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol

2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol (PubChem CID 152513511) has the molecular formula C24H18F2N4O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol.

Molecular Properties

Compound Name2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol
PubChem CID152513511
Molecular FormulaC24H18F2N4O3
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol
SMILESCn1cc(C(O)(CF)c2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C24H18F2N4O3/c1-28-13-20(19-3-2-4-22(23(19)28)30(32)33)24(31,14-25)16-5-10-21-15(11-16)12-27-29(21)18-8-6-17(26)7-9-18/h2-13,31H,14H2,1H3
InChIKeyYGACEWFDKFBTFJ-UHFFFAOYSA-N
XLogP4.77
TPSA86.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[8-fluoro-5-[(1S)-1-(3-fluoro-2-pyridinyl)butyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 166626509
US10683290, Example 38
CID 155802706
2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(4-fluorophenyl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-8-yl]propan-2-ol
CID 118196727
US10683290, Example 10
CID 122688408
US10683290, Example 4
CID 122688443
US10683290, Example 6
CID 155802699
US10683290, Example 7
CID 155802700
US10683290, Example 49
CID 155802712
US10683290, Example 59
CID 155802720
US10683290, Example 63
CID 155802722
US10683290, Example 67
CID 155802725
US10683290, Example 39
CID 155802728

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol?
The IUPAC name of 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol (CID 152513511) is 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol.
What is the SMILES notation for 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol?
The canonical SMILES for 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol is Cn1cc(C(O)(CF)c2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cccc([N+](=O)[O-])c21.
What is the InChIKey of 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol?
The InChIKey is YGACEWFDKFBTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O3/c1-28-13-20(19-3-2-4-22(23(19)28)30(32)33)24(31,14-25)16-5-10-21-15(11-16)12-27-29(21)18-8-6-17(26)7-9-18/h2-13,31H,14H2,1H3.
What are the key properties of 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol?
2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol has a molecular weight of 448.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-methyl-7-nitroindol-3-yl)ethanol is sourced from PubChem (CID 152513511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).