2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide

C38H29FN4O5S — CID 89435022

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 89435022) has the molecular formula C38H29FN4O5S and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 89435022
• Molecular Formula: C38H29FN4O5S
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.18
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3[nH]c5ccccc5c3C(c3cccnc3)O4)cc12
• InChI: InChI=1S/C38H29FN4O5S/c1-40-38(44)34-27-18-26(30(43(2)49(3,45)46)19-32(27)48-36(34)21-10-13-24(39)14-11-21)22-12-15-31-28(17-22)35-33(25-8-4-5-9-29(25)42-35)37(47-31)23-7-6-16-41-20-23/h4-20,37,42H,1-3H3,(H,40,44)
• InChIKey: KZKGGYBBDWQZIA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide (CID 89435022) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3[nH]c5ccccc5c3C(c3cccnc3)O4)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide?

The InChIKey is KZKGGYBBDWQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN4O5S/c1-40-38(44)34-27-18-26(30(43(2)49(3,45)46)19-32(27)48-36(34)21-10-13-24(39)14-11-21)22-12-15-31-28(17-22)35-33(25-8-4-5-9-29(25)42-35)37(47-31)23-7-6-16-41-20-23/h4-20,37,42H,1-3H3,(H,40,44).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 672.74 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(6-pyridin-3-yl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).