5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione

C19H18BrNO4 — CID 7574114

IUPAC5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione
SMILESCCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC
InChIInChI=1S/C19H18BrNO4/c1-4-25-15-6-5-12(8-16(15)24-3)10-21-17-11(2)7-13(20)9-14(17)18(22)19(21)23/h5-9H,4,10H2,1-3H3
InChIKeyWFGNLIZWDUZTPC-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.89
Rot. Bonds5

About 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione

5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione (PubChem CID 7574114) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione
PubChem CID7574114
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione
SMILESCCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC
InChIInChI=1S/C19H18BrNO4/c1-4-25-15-6-5-12(8-16(15)24-3)10-21-17-11(2)7-13(20)9-14(17)18(22)19(21)23/h5-9H,4,10H2,1-3H3
InChIKeyWFGNLIZWDUZTPC-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-methyl-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 18807601
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-5,7-dimethylindole-2,3-dione
CID 22696472
1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
CID 135575127
5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione
CID 18823275
5-bromo-7-methyl-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
CID 61357118
5-bromo-1-butyl-7-methylindole-2,3-dione
CID 7574111
5-bromo-7-methyl-1-(2-oxopropyl)indole-2,3-dione
CID 62023105
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
CID 23631273
5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione
CID 61357113
5,7-dibromo-1-[[4-(bromomethyl)phenyl]methyl]indole-2,3-dione
CID 56659300

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione (CID 7574114) is 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC.
What is the InChIKey of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione?
The InChIKey is WFGNLIZWDUZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-4-25-15-6-5-12(8-16(15)24-3)10-21-17-11(2)7-13(20)9-14(17)18(22)19(21)23/h5-9H,4,10H2,1-3H3.
What are the key properties of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione?
5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione has a molecular weight of 404.26 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 7574114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).