(E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid

C58H62N4O5S — CID 73426676

About (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 73426676) has the molecular formula C58H62N4O5S and a molecular weight of 927.22 g/mol. Its IUPAC name is (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 73426676
• Molecular Formula: C58H62N4O5S
• Molecular Weight: 927.22 g/mol
• Exact Mass: 926.44
• IUPAC Name: (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)o2)cc1
• InChI: InChI=1S/C58H62N4O5S/c1-6-10-13-37(8-3)34-60-54(40-21-19-39(20-22-40)49-28-26-44(67-49)31-42(33-59)58(65)66)52-53(57(60)64)55(61(56(52)63)35-38(9-4)14-11-7-2)51-30-29-50(68-51)41-23-27-48-46(32-41)45-15-12-16-47(45)62(48)43-24-17-36(5)18-25-43/h17-32,37-38,45,47H,6-16,34-35H2,1-5H3,(H,65,66)/b42-31+
• InChIKey: KDIIMAYLXQBOEQ-FEMONOMJSA-N
• XLogP: 14.00
• TPSA: 118.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.22
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid (CID 73426676) is (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)o2)cc1.

What is the InChIKey of (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is KDIIMAYLXQBOEQ-FEMONOMJSA-N. The full InChI is InChI=1S/C58H62N4O5S/c1-6-10-13-37(8-3)34-60-54(40-21-19-39(20-22-40)49-28-26-44(67-49)31-42(33-59)58(65)66)52-53(57(60)64)55(61(56(52)63)35-38(9-4)14-11-7-2)51-30-29-50(68-51)41-23-27-48-46(32-41)45-15-12-16-47(45)62(48)43-24-17-36(5)18-25-43/h17-32,37-38,45,47H,6-16,34-35H2,1-5H3,(H,65,66)/b42-31+.

What are the key properties of (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 927.22 g/mol, XLogP of 14.00, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]furan-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 73426676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).