5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H29FN7O4S+ — CID 163792422

About 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 163792422) has the molecular formula C33H29FN7O4S+ and a molecular weight of 638.71 g/mol. Its IUPAC name is 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 163792422
• Molecular Formula: C33H29FN7O4S+
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.20
• IUPAC Name: 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: [H]/N=C/C=CC1=C(c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cccc6n4CC5)cc3c2C(=O)NC)C=N[NH2+]1
• InChI: InChI=1S/C33H28FN7O4S/c1-36-33(42)30-21-14-20(24-10-9-18-11-13-41-26-8-4-6-23(34)19(26)15-28(41)31(18)38-24)27(40(2)46(3,43)44)16-29(21)45-32(30)22-17-37-39-25(22)7-5-12-35/h4-10,12,14-17,35H,11,13H2,1-3H3,(H,36,42)(H,37,39)/p+1/b7-5?,35-12+
• InChIKey: MXYAWFIXLSGJRJ-WDOCTLSLSA-O
• XLogP: 4.05
• TPSA: 150.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 163792422) is 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is [H]/N=C/C=CC1=C(c2oc3cc(N(C)S(C)(=O)=O)c(-c4ccc5c(n4)-c4cc6c(F)cccc6n4CC5)cc3c2C(=O)NC)C=N[NH2+]1.

What is the InChIKey of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is MXYAWFIXLSGJRJ-WDOCTLSLSA-O. The full InChI is InChI=1S/C33H28FN7O4S/c1-36-33(42)30-21-14-20(24-10-9-18-11-13-41-26-8-4-6-23(34)19(26)15-28(41)31(18)38-24)27(40(2)46(3,43)44)16-29(21)45-32(30)22-17-37-39-25(22)7-5-12-35/h4-10,12,14-17,35H,11,13H2,1-3H3,(H,36,42)(H,37,39)/p+1/b7-5?,35-12+.

What are the key properties of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 638.71 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-[5-(3-iminoprop-1-enyl)-1H-pyrazol-1-ium-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163792422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).