5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione

C19H18BrNO4 — CID 18823275

IUPAC5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione
SMILESCOc1cc(CN2C(=O)C(=O)c3cc(Br)ccc32)ccc1OC(C)C
InChIInChI=1S/C19H18BrNO4/c1-11(2)25-16-7-4-12(8-17(16)24-3)10-21-15-6-5-13(20)9-14(15)18(22)19(21)23/h4-9,11H,10H2,1-3H3
InChIKeySMCHZKVKDPUDMA-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.97
Rot. Bonds5

About 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione

5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione (PubChem CID 18823275) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione
PubChem CID18823275
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione
SMILESCOc1cc(CN2C(=O)C(=O)c3cc(Br)ccc32)ccc1OC(C)C
InChIInChI=1S/C19H18BrNO4/c1-11(2)25-16-7-4-12(8-17(16)24-3)10-21-15-6-5-13(20)9-14(15)18(22)19(21)23/h4-9,11H,10H2,1-3H3
InChIKeySMCHZKVKDPUDMA-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione (CID 18823275) is 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione is COc1cc(CN2C(=O)C(=O)c3cc(Br)ccc32)ccc1OC(C)C.
What is the InChIKey of 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione?
The InChIKey is SMCHZKVKDPUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-11(2)25-16-7-4-12(8-17(16)24-3)10-21-15-6-5-13(20)9-14(15)18(22)19(21)23/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione?
5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione has a molecular weight of 404.26 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 18823275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).