1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole

C29H21F4N3O — CID 143372396

IUPAC1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole
SMILESCn1cc(C(c2ccc3c(cnn3C3=CCC=C(F)C=C3)c2)C(F)(F)F)c2ccc(-c3ccco3)cc21
InChIInChI=1S/C29H21F4N3O/c1-35-17-24(23-11-7-18(15-26(23)35)27-6-3-13-37-27)28(29(31,32)33)19-8-12-25-20(14-19)16-34-36(25)22-5-2-4-21(30)9-10-22/h3-17,28H,2H2,1H3
InChIKeyXEDAFEVMEROIQQ-UHFFFAOYSA-N
MW503.50 g/mol
LogP8.14
Rot. Bonds4

About 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole

1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole (PubChem CID 143372396) has the molecular formula C29H21F4N3O and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole.

Molecular Properties

Compound Name1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole
PubChem CID143372396
Molecular FormulaC29H21F4N3O
Molecular Weight503.50 g/mol
Exact Mass503.16
IUPAC Name1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole
SMILESCn1cc(C(c2ccc3c(cnn3C3=CCC=C(F)C=C3)c2)C(F)(F)F)c2ccc(-c3ccco3)cc21
InChIInChI=1S/C29H21F4N3O/c1-35-17-24(23-11-7-18(15-26(23)35)27-6-3-13-37-27)28(29(31,32)33)19-8-12-25-20(14-19)16-34-36(25)22-5-2-4-21(30)9-10-22/h3-17,28H,2H2,1H3
InChIKeyXEDAFEVMEROIQQ-UHFFFAOYSA-N
XLogP8.14
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(Furan-3-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11213751
7-(Furan-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
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[9-Ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methylazanium
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7-(furan-2-yl)-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline;2,2,2-trifluoroacetic acid
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CID 23505906

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole?
The IUPAC name of 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole (CID 143372396) is 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole.
What is the SMILES notation for 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole?
The canonical SMILES for 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole is Cn1cc(C(c2ccc3c(cnn3C3=CCC=C(F)C=C3)c2)C(F)(F)F)c2ccc(-c3ccco3)cc21.
What is the InChIKey of 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole?
The InChIKey is XEDAFEVMEROIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N3O/c1-35-17-24(23-11-7-18(15-26(23)35)27-6-3-13-37-27)28(29(31,32)33)19-8-12-25-20(14-19)16-34-36(25)22-5-2-4-21(30)9-10-22/h3-17,28H,2H2,1H3.
What are the key properties of 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole?
1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole has a molecular weight of 503.50 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorocyclohepta-1,4,6-trien-1-yl)-5-[2,2,2-trifluoro-1-[6-(furan-2-yl)-1-methylindol-3-yl]ethyl]indazole is sourced from PubChem (CID 143372396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).