8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen

C25H29BrClN3O2 — CID 158011192

IUPAC8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen
SMILESCCCN(CCC)CCCn1cc(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.[H][H]
InChIInChI=1S/C25H27BrClN3O2.H2/c1-3-10-29(11-4-2)12-7-13-30-15-18(26)22-20(30)14-17(16-8-5-6-9-19(16)27)21-23(22)25(32)28-24(21)31;/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3,(H,28,31,32);1H
InChIKeyFEXFCRJPLUXDBP-UHFFFAOYSA-N
MW518.88 g/mol
LogP6.37
Rot. Bonds9

About 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen

8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen (PubChem CID 158011192) has the molecular formula C25H29BrClN3O2 and a molecular weight of 518.88 g/mol. Its IUPAC name is 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen.

Molecular Properties

Compound Name8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen
PubChem CID158011192
Molecular FormulaC25H29BrClN3O2
Molecular Weight518.88 g/mol
Exact Mass517.11
IUPAC Name8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen
SMILESCCCN(CCC)CCCn1cc(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.[H][H]
InChIInChI=1S/C25H27BrClN3O2.H2/c1-3-10-29(11-4-2)12-7-13-30-15-18(26)22-20(30)14-17(16-8-5-6-9-19(16)27)21-23(22)25(32)28-24(21)31;/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3,(H,28,31,32);1H
InChIKeyFEXFCRJPLUXDBP-UHFFFAOYSA-N
XLogP6.37
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 56.37
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 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen?
The IUPAC name of 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen (CID 158011192) is 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen.
What is the SMILES notation for 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen?
The canonical SMILES for 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen is CCCN(CCC)CCCn1cc(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.[H][H].
What is the InChIKey of 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen?
The InChIKey is FEXFCRJPLUXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN3O2.H2/c1-3-10-29(11-4-2)12-7-13-30-15-18(26)22-20(30)14-17(16-8-5-6-9-19(16)27)21-23(22)25(32)28-24(21)31;/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3,(H,28,31,32);1H.
What are the key properties of 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen?
8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen has a molecular weight of 518.88 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-chlorophenyl)-6-[3-(dipropylamino)propyl]pyrrolo[3,4-e]indole-1,3-dione;molecular hydrogen is sourced from PubChem (CID 158011192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).