4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride

C26H25Cl2N3O4 — CID 45265990

IUPAC4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
SMILESCN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O.Cl
InChIInChI=1S/C26H24ClN3O4.ClH/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32;/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33);1H
InChIKeyVJRKBVFHTRYEID-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.99
Rot. Bonds6

About 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride

4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride (PubChem CID 45265990) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
PubChem CID45265990
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride
SMILESCN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O.Cl
InChIInChI=1S/C26H24ClN3O4.ClH/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32;/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33);1H
InChIKeyVJRKBVFHTRYEID-UHFFFAOYSA-N
XLogP4.99
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride?
The IUPAC name of 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride (CID 45265990) is 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride.
What is the SMILES notation for 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride?
The canonical SMILES for 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride is CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O.Cl.
What is the InChIKey of 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride?
The InChIKey is VJRKBVFHTRYEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4.ClH/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32;/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33);1H.
What are the key properties of 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride?
4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride has a molecular weight of 514.41 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3-dione;hydrochloride is sourced from PubChem (CID 45265990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).