1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione

C50H44F2N8O2 — CID 102229531

About 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione

1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione (PubChem CID 102229531) has the molecular formula C50H44F2N8O2 and a molecular weight of 826.95 g/mol. Its IUPAC name is 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione
• PubChem CID: 102229531
• Molecular Formula: C50H44F2N8O2
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.36
• IUPAC Name: 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione
• SMILES: O=c1ccn(C/C=C(\CN2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc3[nH]ccc3c2)c(=O)n1C/C=C(\CN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C50H44F2N8O2/c51-37-3-7-45-39(25-37)41-29-57(18-13-47(41)55-45)27-35(31-1-5-43-33(23-31)9-16-53-43)11-20-59-21-15-49(61)60(50(59)62)22-12-36(32-2-6-44-34(24-32)10-17-54-44)28-58-19-14-48-42(30-58)40-26-38(52)4-8-46(40)56-48/h1-12,15-17,21,23-26,53-56H,13-14,18-20,22,27-30H2/b35-11+,36-12+
• InChIKey: UPHXRPASUFXPBV-KSFZRBHCSA-N
• XLogP: 8.50
• TPSA: 113.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione?

The IUPAC name of 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione (CID 102229531) is 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione?

The canonical SMILES for 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione is O=c1ccn(C/C=C(\CN2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc3[nH]ccc3c2)c(=O)n1C/C=C(\CN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc2[nH]ccc2c1.

What is the InChIKey of 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione?

The InChIKey is UPHXRPASUFXPBV-KSFZRBHCSA-N. The full InChI is InChI=1S/C50H44F2N8O2/c51-37-3-7-45-39(25-37)41-29-57(18-13-47(41)55-45)27-35(31-1-5-43-33(23-31)9-16-53-43)11-20-59-21-15-49(61)60(50(59)62)22-12-36(32-2-6-44-34(24-32)10-17-54-44)28-58-19-14-48-42(30-58)40-26-38(52)4-8-46(40)56-48/h1-12,15-17,21,23-26,53-56H,13-14,18-20,22,27-30H2/b35-11+,36-12+.

What are the key properties of 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione?

1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione has a molecular weight of 826.95 g/mol, XLogP of 8.50, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(Z)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(1H-indol-5-yl)but-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 102229531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).