5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide

C28H23F2N3O2 — CID 121294159

IUPAC5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c(-c4ccc(F)cc4)c(C)c23)C1
InChIInChI=1S/C28H23F2N3O2/c1-3-23(34)33-12-11-19-17(14-33)5-4-6-20(19)25-22(30)13-21(28(31)35)27-24(25)15(2)26(32-27)16-7-9-18(29)10-8-16/h3-10,13,32H,1,11-12,14H2,2H3,(H2,31,35)
InChIKeyUQVJNUFZXLLANK-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.26
Rot. Bonds4

About 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide

5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide (PubChem CID 121294159) has the molecular formula C28H23F2N3O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
PubChem CID121294159
Molecular FormulaC28H23F2N3O2
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c(-c4ccc(F)cc4)c(C)c23)C1
InChIInChI=1S/C28H23F2N3O2/c1-3-23(34)33-12-11-19-17(14-33)5-4-6-20(19)25-22(30)13-21(28(31)35)27-24(25)15(2)26(32-27)16-7-9-18(29)10-8-16/h3-10,13,32H,1,11-12,14H2,2H3,(H2,31,35)
InChIKeyUQVJNUFZXLLANK-UHFFFAOYSA-N
XLogP5.26
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide (CID 121294159) is 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide is C=CC(=O)N1CCc2c(cccc2-c2c(F)cc(C(N)=O)c3[nH]c(-c4ccc(F)cc4)c(C)c23)C1.
What is the InChIKey of 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide?
The InChIKey is UQVJNUFZXLLANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O2/c1-3-23(34)33-12-11-19-17(14-33)5-4-6-20(19)25-22(30)13-21(28(31)35)27-24(25)15(2)26(32-27)16-7-9-18(29)10-8-16/h3-10,13,32H,1,11-12,14H2,2H3,(H2,31,35).
What are the key properties of 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide?
5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 121294159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).