(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid

C48H40N4O4 — CID 148642184

IUPAC(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
SMILESN#C/C(=C/C=C\c1ccc2c(c1)C1CCCC1N2c1ccc(/C=C\c2ccc(N3c4ccc(/C=C/C=C(/C#N)C(=O)O)cc4C4CCCC43)cc2)cc1)C(=O)O
InChIInChI=1S/C48H40N4O4/c49-29-35(47(53)54)7-1-5-33-19-25-45-41(27-33)39-9-3-11-43(39)51(45)37-21-15-31(16-22-37)13-14-32-17-23-38(24-18-32)52-44-12-4-10-40(44)42-28-34(20-26-46(42)52)6-2-8-36(30-50)48(55)56/h1-2,5-8,13-28,39-40,43-44H,3-4,9-12H2,(H,53,54)(H,55,56)/b5-1-,6-2+,14-13-,35-7-,36-8-
InChIKeyNKGFBHCOGZEPGZ-MQJNJSJWSA-N
MW736.87 g/mol
LogP10.53
Rot. Bonds10

About (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid

(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid (PubChem CID 148642184) has the molecular formula C48H40N4O4 and a molecular weight of 736.87 g/mol. Its IUPAC name is (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
PubChem CID148642184
Molecular FormulaC48H40N4O4
Molecular Weight736.87 g/mol
Exact Mass736.30
IUPAC Name(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
SMILESN#C/C(=C/C=C\c1ccc2c(c1)C1CCCC1N2c1ccc(/C=C\c2ccc(N3c4ccc(/C=C/C=C(/C#N)C(=O)O)cc4C4CCCC43)cc2)cc1)C(=O)O
InChIInChI=1S/C48H40N4O4/c49-29-35(47(53)54)7-1-5-33-19-25-45-41(27-33)39-9-3-11-43(39)51(45)37-21-15-31(16-22-37)13-14-32-17-23-38(24-18-32)52-44-12-4-10-40(44)42-28-34(20-26-46(42)52)6-2-8-36(30-50)48(55)56/h1-2,5-8,13-28,39-40,43-44H,3-4,9-12H2,(H,53,54)(H,55,56)/b5-1-,6-2+,14-13-,35-7-,36-8-
InChIKeyNKGFBHCOGZEPGZ-MQJNJSJWSA-N
XLogP10.53
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid (CID 148642184) is (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid is N#C/C(=C/C=C\c1ccc2c(c1)C1CCCC1N2c1ccc(/C=C\c2ccc(N3c4ccc(/C=C/C=C(/C#N)C(=O)O)cc4C4CCCC43)cc2)cc1)C(=O)O.
What is the InChIKey of (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid?
The InChIKey is NKGFBHCOGZEPGZ-MQJNJSJWSA-N. The full InChI is InChI=1S/C48H40N4O4/c49-29-35(47(53)54)7-1-5-33-19-25-45-41(27-33)39-9-3-11-43(39)51(45)37-21-15-31(16-22-37)13-14-32-17-23-38(24-18-32)52-44-12-4-10-40(44)42-28-34(20-26-46(42)52)6-2-8-36(30-50)48(55)56/h1-2,5-8,13-28,39-40,43-44H,3-4,9-12H2,(H,53,54)(H,55,56)/b5-1-,6-2+,14-13-,35-7-,36-8-.
What are the key properties of (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid?
(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid has a molecular weight of 736.87 g/mol, XLogP of 10.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid is sourced from PubChem (CID 148642184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).