benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate

C31H26F3N3O4 — CID 146522136

IUPACbenzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3cc12
InChIInChI=1S/C31H26F3N3O4/c1-19(2)29-24(12-13-28(38)40-3)25-16-26-21(17-35-37(26)30(39)41-18-20-8-5-4-6-9-20)14-27(25)36(29)23-11-7-10-22(15-23)31(32,33)34/h4-17,19H,18H2,1-3H3/b13-12+
InChIKeyRCBNCUQYNBDHTQ-OUKQBFOZSA-N
MW561.56 g/mol
LogP7.49
Rot. Bonds6

About benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate

benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146522136) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate
PubChem CID146522136
Molecular FormulaC31H26F3N3O4
Molecular Weight561.56 g/mol
Exact Mass561.19
IUPAC Namebenzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate
SMILESCOC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3cc12
InChIInChI=1S/C31H26F3N3O4/c1-19(2)29-24(12-13-28(38)40-3)25-16-26-21(17-35-37(26)30(39)41-18-20-8-5-4-6-9-20)14-27(25)36(29)23-11-7-10-22(15-23)31(32,33)34/h4-17,19H,18H2,1-3H3/b13-12+
InChIKeyRCBNCUQYNBDHTQ-OUKQBFOZSA-N
XLogP7.49
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate (CID 146522136) is benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate is COC(=O)/C=C/c1c(C(C)C)n(-c2cccc(C(F)(F)F)c2)c2cc3cnn(C(=O)OCc4ccccc4)c3cc12.
What is the InChIKey of benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is RCBNCUQYNBDHTQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-19(2)29-24(12-13-28(38)40-3)25-16-26-21(17-35-37(26)30(39)41-18-20-8-5-4-6-9-20)14-27(25)36(29)23-11-7-10-22(15-23)31(32,33)34/h4-17,19H,18H2,1-3H3/b13-12+.
What are the key properties of benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate?
benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 561.56 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146522136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).