7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide

C40H33F3N4O4 — CID 159075652

IUPAC7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide
SMILESCCOc1cccc(-c2cc(F)cc3cc(C(=O)NCc4cccc(F)c4)[nH]c23)c1.O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C24H20F2N2O2.C16H13FN2O2/c1-2-30-20-8-4-6-16(11-20)21-13-19(26)10-17-12-22(28-23(17)21)24(29)27-14-15-5-3-7-18(25)9-15;17-12-4-5-14-11(7-12)8-15(19-14)16(21)18-9-10-2-1-3-13(20)6-10/h3-13,28H,2,14H2,1H3,(H,27,29);1-8,19-20H,9H2,(H,18,21)
InChIKeyKAFDMJVYQORJOX-UHFFFAOYSA-N
MW690.72 g/mol
LogP8.38
Rot. Bonds9

About 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide

7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 159075652) has the molecular formula C40H33F3N4O4 and a molecular weight of 690.72 g/mol. Its IUPAC name is 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide
PubChem CID159075652
Molecular FormulaC40H33F3N4O4
Molecular Weight690.72 g/mol
Exact Mass690.25
IUPAC Name7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide
SMILESCCOc1cccc(-c2cc(F)cc3cc(C(=O)NCc4cccc(F)c4)[nH]c23)c1.O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C24H20F2N2O2.C16H13FN2O2/c1-2-30-20-8-4-6-16(11-20)21-13-19(26)10-17-12-22(28-23(17)21)24(29)27-14-15-5-3-7-18(25)9-15;17-12-4-5-14-11(7-12)8-15(19-14)16(21)18-9-10-2-1-3-13(20)6-10/h3-13,28H,2,14H2,1H3,(H,27,29);1-8,19-20H,9H2,(H,18,21)
InChIKeyKAFDMJVYQORJOX-UHFFFAOYSA-N
XLogP8.38
TPSA119.24 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide (CID 159075652) is 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide is CCOc1cccc(-c2cc(F)cc3cc(C(=O)NCc4cccc(F)c4)[nH]c23)c1.O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide?
The InChIKey is KAFDMJVYQORJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2.C16H13FN2O2/c1-2-30-20-8-4-6-16(11-20)21-13-19(26)10-17-12-22(28-23(17)21)24(29)27-14-15-5-3-7-18(25)9-15;17-12-4-5-14-11(7-12)8-15(19-14)16(21)18-9-10-2-1-3-13(20)6-10/h3-13,28H,2,14H2,1H3,(H,27,29);1-8,19-20H,9H2,(H,18,21).
What are the key properties of 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide?
7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 690.72 g/mol, XLogP of 8.38, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxyphenyl)-5-fluoro-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide;5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 159075652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).