(E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid

C54H50N4O4 — CID 102312477

IUPAC(E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C54H50N4O4/c1-4-6-29-56-50(39-21-17-37(18-22-39)36-15-13-35(14-16-36)31-42(33-55)54(61)62)48-49(53(56)60)51(57(52(48)59)30-7-5-2)40-23-19-38(20-24-40)41-25-28-47-45(32-41)44-9-8-10-46(44)58(47)43-26-11-34(3)12-27-43/h11-28,31-32,44,46H,4-10,29-30H2,1-3H3,(H,61,62)/b42-31+
InChIKeyPMPCZPJCLIJLAF-FEMONOMJSA-N
MW819.02 g/mol
LogP11.52
Rot. Bonds13

About (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 102312477) has the molecular formula C54H50N4O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
PubChem CID102312477
Molecular FormulaC54H50N4O4
Molecular Weight819.02 g/mol
Exact Mass818.38
IUPAC Name(E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C54H50N4O4/c1-4-6-29-56-50(39-21-17-37(18-22-39)36-15-13-35(14-16-36)31-42(33-55)54(61)62)48-49(53(56)60)51(57(52(48)59)30-7-5-2)40-23-19-38(20-24-40)41-25-28-47-45(32-41)44-9-8-10-46(44)58(47)43-26-11-34(3)12-27-43/h11-28,31-32,44,46H,4-10,29-30H2,1-3H3,(H,61,62)/b42-31+
InChIKeyPMPCZPJCLIJLAF-FEMONOMJSA-N
XLogP11.52
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid (CID 102312477) is (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid is CCCCN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is PMPCZPJCLIJLAF-FEMONOMJSA-N. The full InChI is InChI=1S/C54H50N4O4/c1-4-6-29-56-50(39-21-17-37(18-22-39)36-15-13-35(14-16-36)31-42(33-55)54(61)62)48-49(53(56)60)51(57(52(48)59)30-7-5-2)40-23-19-38(20-24-40)41-25-28-47-45(32-41)44-9-8-10-46(44)58(47)43-26-11-34(3)12-27-43/h11-28,31-32,44,46H,4-10,29-30H2,1-3H3,(H,61,62)/b42-31+.
What are the key properties of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 819.02 g/mol, XLogP of 11.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[4-[2,5-dibutyl-4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 102312477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).