4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione

C25H21ClN2O3 — CID 11843432

IUPAC4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCC(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C25H21ClN2O3/c1-13(2)9-10-28-19-8-7-14(29)11-17(19)21-20(28)12-16(15-5-3-4-6-18(15)26)22-23(21)25(31)27-24(22)30/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,30,31)
InChIKeyDDMDDWMWTMOXPE-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.75
Rot. Bonds4

About 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione

4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione (PubChem CID 11843432) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione
PubChem CID11843432
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCC(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C25H21ClN2O3/c1-13(2)9-10-28-19-8-7-14(29)11-17(19)21-20(28)12-16(15-5-3-4-6-18(15)26)22-23(21)25(31)27-24(22)30/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,30,31)
InChIKeyDDMDDWMWTMOXPE-UHFFFAOYSA-N
XLogP5.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione?
The IUPAC name of 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione (CID 11843432) is 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione?
The canonical SMILES for 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione is CC(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione?
The InChIKey is DDMDDWMWTMOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-13(2)9-10-28-19-8-7-14(29)11-17(19)21-20(28)12-16(15-5-3-4-6-18(15)26)22-23(21)25(31)27-24(22)30/h3-8,11-13,29H,9-10H2,1-2H3,(H,27,30,31).
What are the key properties of 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione?
4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione has a molecular weight of 432.91 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-9-hydroxy-6-(3-methylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione is sourced from PubChem (CID 11843432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).