ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C27H20F3N3O4 — CID 168966631

IUPACethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c2cccc4c(=C=O)n3Cc2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C27H20F3N3O4/c1-3-37-26(35)20-13-31-33(25(20)27(28,29)30)21-11-12-22-24-18(21)5-4-6-19(24)23(15-34)32(22)14-16-7-9-17(36-2)10-8-16/h4-13H,3,14H2,1-2H3
InChIKeyBWDYKDOSNZKFSI-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.45
Rot. Bonds6

About ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 168966631) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID168966631
Molecular FormulaC27H20F3N3O4
Molecular Weight507.47 g/mol
Exact Mass507.14
IUPAC Nameethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c2cccc4c(=C=O)n3Cc2ccc(OC)cc2)c1C(F)(F)F
InChIInChI=1S/C27H20F3N3O4/c1-3-37-26(35)20-13-31-33(25(20)27(28,29)30)21-11-12-22-24-18(21)5-4-6-19(24)23(15-34)32(22)14-16-7-9-17(36-2)10-8-16/h4-13H,3,14H2,1-2H3
InChIKeyBWDYKDOSNZKFSI-UHFFFAOYSA-N
XLogP4.45
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 168966631) is ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c4c2cccc4c(=C=O)n3Cc2ccc(OC)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BWDYKDOSNZKFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c1-3-37-26(35)20-13-31-33(25(20)27(28,29)30)21-11-12-22-24-18(21)5-4-6-19(24)23(15-34)32(22)14-16-7-9-17(36-2)10-8-16/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 507.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-methoxyphenyl)methyl]-2-(oxomethylidene)benzo[cd]indol-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 168966631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).