5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione

C18H15Br2NO3 — CID 4730312

IUPAC5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione
SMILESCCCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C18H15Br2NO3/c1-2-7-24-15-6-4-3-5-11(15)10-21-16-13(17(22)18(21)23)8-12(19)9-14(16)20/h3-6,8-9H,2,7,10H2,1H3
InChIKeyKLGBJRWXZGVRIE-UHFFFAOYSA-N
MW453.13 g/mol
LogP4.73
Rot. Bonds5

About 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione

5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione (PubChem CID 4730312) has the molecular formula C18H15Br2NO3 and a molecular weight of 453.13 g/mol. Its IUPAC name is 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione
PubChem CID4730312
Molecular FormulaC18H15Br2NO3
Molecular Weight453.13 g/mol
Exact Mass450.94
IUPAC Name5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione
SMILESCCCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C18H15Br2NO3/c1-2-7-24-15-6-4-3-5-11(15)10-21-16-13(17(22)18(21)23)8-12(19)9-14(16)20/h3-6,8-9H,2,7,10H2,1H3
InChIKeyKLGBJRWXZGVRIE-UHFFFAOYSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.13
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[(2-ethoxyphenyl)methyl]indole-2,3-dione
CID 18823261
5,7-dibromo-1-octylindole-2,3-dione
CID 4730303
5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 18807601
7-bromo-1-[(2-bromophenyl)methyl]-5-fluoroindole-2,3-dione
CID 61356769
5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione
CID 56659300
6-bromo-1-[(2-methoxyphenyl)methyl]indole-2,3-dione
CID 60711521
methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
CID 23631273
1-[(2-bromophenyl)methyl]-7-methylindole-2,3-dione
CID 61146245
7-bromo-1-[(2-chlorophenyl)methyl]indole-2,3-dione
CID 60711867
methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730340
5,7-dibromo-1-(3-phenylprop-2-enyl)indole-2,3-dione
CID 69166659
7-bromo-5-methyl-1-(3-phenoxypropyl)indole-2,3-dione
CID 18802621

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione (CID 4730312) is 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione is CCCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione?
The InChIKey is KLGBJRWXZGVRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO3/c1-2-7-24-15-6-4-3-5-11(15)10-21-16-13(17(22)18(21)23)8-12(19)9-14(16)20/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione?
5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione has a molecular weight of 453.13 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-[(2-propoxyphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 4730312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).