3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid

C19H12BrClN2O4 — CID 11546823

IUPAC3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid
SMILESO=C(O)CCn1cc(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C19H12BrClN2O4/c20-11-8-23(6-5-14(24)25)13-7-10(9-3-1-2-4-12(9)21)15-17(16(11)13)19(27)22-18(15)26/h1-4,7-8H,5-6H2,(H,24,25)(H,22,26,27)
InChIKeyCTIXOYLXJKZVAQ-UHFFFAOYSA-N
MW447.67 g/mol
LogP4.08
Rot. Bonds4

About 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid

3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid (PubChem CID 11546823) has the molecular formula C19H12BrClN2O4 and a molecular weight of 447.67 g/mol. Its IUPAC name is 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid
PubChem CID11546823
Molecular FormulaC19H12BrClN2O4
Molecular Weight447.67 g/mol
Exact Mass445.97
IUPAC Name3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid
SMILESO=C(O)CCn1cc(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIInChI=1S/C19H12BrClN2O4/c20-11-8-23(6-5-14(24)25)13-7-10(9-3-1-2-4-12(9)21)15-17(16(11)13)19(27)22-18(15)26/h1-4,7-8H,5-6H2,(H,24,25)(H,22,26,27)
InChIKeyCTIXOYLXJKZVAQ-UHFFFAOYSA-N
XLogP4.08
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.08
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 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid?
The IUPAC name of 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid (CID 11546823) is 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid.
What is the SMILES notation for 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid?
The canonical SMILES for 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid is O=C(O)CCn1cc(Br)c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O.
What is the InChIKey of 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid?
The InChIKey is CTIXOYLXJKZVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O4/c20-11-8-23(6-5-14(24)25)13-7-10(9-3-1-2-4-12(9)21)15-17(16(11)13)19(27)22-18(15)26/h1-4,7-8H,5-6H2,(H,24,25)(H,22,26,27).
What are the key properties of 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid?
3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid has a molecular weight of 447.67 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-bromo-4-(2-chlorophenyl)-1,3-dioxopyrrolo[3,4-e]indol-6-yl]propanoic acid is sourced from PubChem (CID 11546823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).