1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one

C33H28FN3O — CID 123783824

IUPAC1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one
SMILESCC1(C2C(=O)N(Cc3ccccc3)c3ccc(F)cc32)CC1c1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C33H28FN3O/c1-33(31-27-17-26(34)14-15-29(27)36(32(31)38)20-22-8-4-2-5-9-22)18-28(33)24-12-13-25-19-35-37(30(25)16-24)21-23-10-6-3-7-11-23/h2-17,19,28,31H,18,20-21H2,1H3
InChIKeyZXCKTMMABHZKEJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP7.05
Rot. Bonds6

About 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one

1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one (PubChem CID 123783824) has the molecular formula C33H28FN3O and a molecular weight of 501.61 g/mol. Its IUPAC name is 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one
PubChem CID123783824
Molecular FormulaC33H28FN3O
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one
SMILESCC1(C2C(=O)N(Cc3ccccc3)c3ccc(F)cc32)CC1c1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C33H28FN3O/c1-33(31-27-17-26(34)14-15-29(27)36(32(31)38)20-22-8-4-2-5-9-22)18-28(33)24-12-13-25-19-35-37(30(25)16-24)21-23-10-6-3-7-11-23/h2-17,19,28,31H,18,20-21H2,1H3
InChIKeyZXCKTMMABHZKEJ-UHFFFAOYSA-N
XLogP7.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486197
(2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-fluorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486277
1-{4-[1-(3-aminomethylphenyl)-7-fluoro-3-methyl-1H-indazol-6-yl]phenyl}pyrrolidin-2-one
CID 11509879
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-para-tolylpyridin-2(1H)-one
CID 25205153
(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486167
(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 58486258
(1R*,2S*)-2-(1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486367
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-phenylacetamide
CID 59251049
(4RS)-1-(((R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-4-methyl-2-(4-(1-methyl-1H-indazol-5-yl)phenyl)-4-phenyl-1H-imidazol-5(4H)-one
CID 118125426
4-[(3R,4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylindazol-5-yl)pyrrolidin-3-yl]benzonitrile
CID 137633935
(2'R,3R)-2'-(1H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486387
1-[2-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-benzyl]-1,3-dihydro-indol-2-one
CID 71533547

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one?
The IUPAC name of 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one (CID 123783824) is 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one?
The canonical SMILES for 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one is CC1(C2C(=O)N(Cc3ccccc3)c3ccc(F)cc32)CC1c1ccc2cnn(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one?
The InChIKey is ZXCKTMMABHZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O/c1-33(31-27-17-26(34)14-15-29(27)36(32(31)38)20-22-8-4-2-5-9-22)18-28(33)24-12-13-25-19-35-37(30(25)16-24)21-23-10-6-3-7-11-23/h2-17,19,28,31H,18,20-21H2,1H3.
What are the key properties of 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one?
1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one has a molecular weight of 501.61 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one is sourced from PubChem (CID 123783824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).