2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide

C36H27FN4O4S — CID 67404933

IUPAC2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide
SMILESCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)Nc3cccnc3)c2cc1-c1cccc(-c2cc3ccccc3[nH]2)c1)S(C)(=O)=O
InChIInChI=1S/C36H27FN4O4S/c1-41(46(2,43)44)32-20-33-29(19-28(32)23-8-5-9-24(17-23)31-18-25-7-3-4-11-30(25)40-31)34(36(42)39-27-10-6-16-38-21-27)35(45-33)22-12-14-26(37)15-13-22/h3-21,40H,1-2H3,(H,39,42)
InChIKeyZPIKJNBAJRDVIF-UHFFFAOYSA-N
MW630.70 g/mol
LogP8.10
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide (PubChem CID 67404933) has the molecular formula C36H27FN4O4S and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide
PubChem CID67404933
Molecular FormulaC36H27FN4O4S
Molecular Weight630.70 g/mol
Exact Mass630.17
IUPAC Name2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide
SMILESCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)Nc3cccnc3)c2cc1-c1cccc(-c2cc3ccccc3[nH]2)c1)S(C)(=O)=O
InChIInChI=1S/C36H27FN4O4S/c1-41(46(2,43)44)32-20-33-29(19-28(32)23-8-5-9-24(17-23)31-18-25-7-3-4-11-30(25)40-31)34(36(42)39-27-10-6-16-38-21-27)35(45-33)22-12-14-26(37)15-13-22/h3-21,40H,1-2H3,(H,39,42)
InChIKeyZPIKJNBAJRDVIF-UHFFFAOYSA-N
XLogP8.10
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide (CID 67404933) is 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide is CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)Nc3cccnc3)c2cc1-c1cccc(-c2cc3ccccc3[nH]2)c1)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide?
The InChIKey is ZPIKJNBAJRDVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN4O4S/c1-41(46(2,43)44)32-20-33-29(19-28(32)23-8-5-9-24(17-23)31-18-25-7-3-4-11-30(25)40-31)34(36(42)39-27-10-6-16-38-21-27)35(45-33)22-12-14-26(37)15-13-22/h3-21,40H,1-2H3,(H,39,42).
What are the key properties of 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide has a molecular weight of 630.70 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-N-pyridin-3-yl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67404933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).