4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione

C22H20ClN3O2 — CID 11552945

IUPAC4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione
SMILESCn1cc(CN2CCCC2)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C22H20ClN3O2/c1-25-11-13(12-26-8-4-5-9-26)18-17(25)10-15(14-6-2-3-7-16(14)23)19-20(18)22(28)24-21(19)27/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,24,27,28)
InChIKeyBICFYKZTDIKLNO-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.98
Rot. Bonds3

About 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione

4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione (PubChem CID 11552945) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione
PubChem CID11552945
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione
SMILESCn1cc(CN2CCCC2)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C22H20ClN3O2/c1-25-11-13(12-26-8-4-5-9-26)18-17(25)10-15(14-6-2-3-7-16(14)23)19-20(18)22(28)24-21(19)27/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,24,27,28)
InChIKeyBICFYKZTDIKLNO-UHFFFAOYSA-N
XLogP3.98
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
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)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione?
The IUPAC name of 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione (CID 11552945) is 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione?
The canonical SMILES for 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione is Cn1cc(CN2CCCC2)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione?
The InChIKey is BICFYKZTDIKLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-25-11-13(12-26-8-4-5-9-26)18-17(25)10-15(14-6-2-3-7-16(14)23)19-20(18)22(28)24-21(19)27/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H,24,27,28).
What are the key properties of 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione?
4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione has a molecular weight of 393.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-methyl-8-(pyrrolidin-1-ylmethyl)pyrrolo[3,4-e]indole-1,3-dione is sourced from PubChem (CID 11552945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).