methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate

C24H20FN3O3 — CID 144922248

IUPACmethyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C=O)Cc2cccc3cc4cnn(C)c4cc23)c1
InChIInChI=1S/C24H20FN3O3/c1-27-23-12-22-17(10-19(23)13-26-27)4-3-5-18(22)14-28(15-29)21-9-16(8-20(25)11-21)6-7-24(30)31-2/h3-13,15H,14H2,1-2H3/b7-6+
InChIKeyLAGBMTNUMOJXOZ-VOTSOKGWSA-N
MW417.44 g/mol
LogP4.21
Rot. Bonds6

About methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate (PubChem CID 144922248) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate
PubChem CID144922248
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Namemethyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C=O)Cc2cccc3cc4cnn(C)c4cc23)c1
InChIInChI=1S/C24H20FN3O3/c1-27-23-12-22-17(10-19(23)13-26-27)4-3-5-18(22)14-28(15-29)21-9-16(8-20(25)11-21)6-7-24(30)31-2/h3-13,15H,14H2,1-2H3/b7-6+
InChIKeyLAGBMTNUMOJXOZ-VOTSOKGWSA-N
XLogP4.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[formyl-[1-[(1-methylbenzo[f]indazol-8-yl)methyl]cyclohexyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367864
methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 123554430
(E)-3-[5-[cyclohexanecarbonyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 118367863
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 170056374
(E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
CID 118367934
methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-4-[3-[[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-pyridinyl]-[(1-methylbenzo[f]indazol-8-yl)methyl]carbamoyl]cyclohexyl]phenyl]prop-2-enoate
CID 146199406
methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 118370854
methyl (E)-3-[3-[[1-(1-methylindazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl-(oxane-4-carbonyl)amino]phenyl]prop-2-enoate
CID 154684142
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 138657691
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 161339129
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate (CID 144922248) is methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(N(C=O)Cc2cccc3cc4cnn(C)c4cc23)c1.
What is the InChIKey of methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate?
The InChIKey is LAGBMTNUMOJXOZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-27-23-12-22-17(10-19(23)13-26-27)4-3-5-18(22)14-28(15-29)21-9-16(8-20(25)11-21)6-7-24(30)31-2/h3-13,15H,14H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate has a molecular weight of 417.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-5-[formyl-[(1-methylbenzo[f]indazol-8-yl)methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 144922248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).