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

C37H29FN4O4S — CID 67402867

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4[nH]c5ccccc5c4-c4cccnc4)c3)cc12
InChIInChI=1S/C37H29FN4O4S/c1-39-37(43)34-29-19-28(31(42(2)47(3,44)45)20-32(29)46-36(34)22-13-15-26(38)16-14-22)23-8-6-9-24(18-23)35-33(25-10-7-17-40-21-25)27-11-4-5-12-30(27)41-35/h4-21,41H,1-3H3,(H,39,43)
InChIKeyNNFKCKUBRRTXPZ-UHFFFAOYSA-N
MW644.73 g/mol
LogP7.87
Rot. Bonds7

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 67402867) has the molecular formula C37H29FN4O4S and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID67402867
Molecular FormulaC37H29FN4O4S
Molecular Weight644.73 g/mol
Exact Mass644.19
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4[nH]c5ccccc5c4-c4cccnc4)c3)cc12
InChIInChI=1S/C37H29FN4O4S/c1-39-37(43)34-29-19-28(31(42(2)47(3,44)45)20-32(29)46-36(34)22-13-15-26(38)16-14-22)23-8-6-9-24(18-23)35-33(25-10-7-17-40-21-25)27-11-4-5-12-30(27)41-35/h4-21,41H,1-3H3,(H,39,43)
InChIKeyNNFKCKUBRRTXPZ-UHFFFAOYSA-N
XLogP7.87
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 67402867) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4[nH]c5ccccc5c4-c4cccnc4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is NNFKCKUBRRTXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O4S/c1-39-37(43)34-29-19-28(31(42(2)47(3,44)45)20-32(29)46-36(34)22-13-15-26(38)16-14-22)23-8-6-9-24(18-23)35-33(25-10-7-17-40-21-25)27-11-4-5-12-30(27)41-35/h4-21,41H,1-3H3,(H,39,43).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(3-pyridin-3-yl-1H-indol-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67402867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).