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]benzaldehyde

C51H49N3O3 — CID 139255974

IUPAC4-[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]benzaldehyde
SMILESCCCCN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C51H49N3O3/c1-4-6-29-52-48(38-21-17-36(18-22-38)35-15-13-34(32-55)14-16-35)46-47(51(52)57)49(53(50(46)56)30-7-5-2)39-23-19-37(20-24-39)40-25-28-45-43(31-40)42-9-8-10-44(42)54(45)41-26-11-33(3)12-27-41/h11-28,31-32,42,44H,4-10,29-30H2,1-3H3
InChIKeyTZMHYTLMVODBFT-UHFFFAOYSA-N
MW751.97 g/mol
LogP11.34
Rot. Bonds12

About 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]benzaldehyde

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]benzaldehyde (PubChem CID 139255974) has the molecular formula C51H49N3O3 and a molecular weight of 751.97 g/mol. Its IUPAC name is 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]benzaldehyde.

Molecular Properties

Compound Name4-[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]benzaldehyde
PubChem CID139255974
Molecular FormulaC51H49N3O3
Molecular Weight751.97 g/mol
Exact Mass751.38
IUPAC Name4-[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]benzaldehyde
SMILESCCCCN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C51H49N3O3/c1-4-6-29-52-48(38-21-17-36(18-22-38)35-15-13-34(32-55)14-16-35)46-47(51(52)57)49(53(50(46)56)30-7-5-2)39-23-19-37(20-24-39)40-25-28-45-43(31-40)42-9-8-10-44(42)54(45)41-26-11-33(3)12-27-41/h11-28,31-32,42,44H,4-10,29-30H2,1-3H3
InChIKeyTZMHYTLMVODBFT-UHFFFAOYSA-N
XLogP11.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzaldehyde?
The IUPAC name of 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]benzaldehyde (CID 139255974) is 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]benzaldehyde.
What is the SMILES notation for 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]benzaldehyde?
The canonical SMILES for 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]benzaldehyde is CCCCN1C(=O)C2=C(c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(C=O)cc2)cc1.
What is the InChIKey of 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]benzaldehyde?
The InChIKey is TZMHYTLMVODBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N3O3/c1-4-6-29-52-48(38-21-17-36(18-22-38)35-15-13-34(32-55)14-16-35)46-47(51(52)57)49(53(50(46)56)30-7-5-2)39-23-19-37(20-24-39)40-25-28-45-43(31-40)42-9-8-10-44(42)54(45)41-26-11-33(3)12-27-41/h11-28,31-32,42,44H,4-10,29-30H2,1-3H3.
What are the key properties of 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]benzaldehyde?
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]benzaldehyde has a molecular weight of 751.97 g/mol, XLogP of 11.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzaldehyde is sourced from PubChem (CID 139255974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).