4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C12H11IN2O3 — CID 90645192

IUPAC4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C1NCC(O)Cn2c1c(I)c1ccc(O)cc12
InChIInChI=1S/C12H11IN2O3/c13-10-8-2-1-6(16)3-9(8)15-5-7(17)4-14-12(18)11(10)15/h1-3,7,16-17H,4-5H2,(H,14,18)
InChIKeyCMVVZTDBEHPABJ-UHFFFAOYSA-N
MW358.14 g/mol
LogP1.06
Rot. Bonds

About 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 90645192) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID90645192
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C1NCC(O)Cn2c1c(I)c1ccc(O)cc12
InChIInChI=1S/C12H11IN2O3/c13-10-8-2-1-6(16)3-9(8)15-5-7(17)4-14-12(18)11(10)15/h1-3,7,16-17H,4-5H2,(H,14,18)
InChIKeyCMVVZTDBEHPABJ-UHFFFAOYSA-N
XLogP1.06
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 90645192) is 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is O=C1NCC(O)Cn2c1c(I)c1ccc(O)cc12.
What is the InChIKey of 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is CMVVZTDBEHPABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c13-10-8-2-1-6(16)3-9(8)15-5-7(17)4-14-12(18)11(10)15/h1-3,7,16-17H,4-5H2,(H,14,18).
What are the key properties of 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 358.14 g/mol, XLogP of 1.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-11-iodo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 90645192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).