5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C48H44I2N4O3 — CID 44540350

IUPAC5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCC1(C)c2ccccc2N(CCOCCN2c3ccccc3C(C)(C)C23C=Nc2c(c(CI)cc4ccccc24)O3)C12C=Nc1c(c(CI)cc3ccccc13)O2
InChIInChI=1S/C48H44I2N4O3/c1-45(2)37-17-9-11-19-39(37)53(47(45)29-51-41-35-15-7-5-13-31(35)25-33(27-49)43(41)56-47)21-23-55-24-22-54-40-20-12-10-18-38(40)46(3,4)48(54)30-52-42-36-16-8-6-14-32(36)26-34(28-50)44(42)57-48/h5-20,25-26,29-30H,21-24,27-28H2,1-4H3
InChIKeySBJIVBATQWBMSN-UHFFFAOYSA-N
MW978.71 g/mol
LogP11.76
Rot. Bonds8

About 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 44540350) has the molecular formula C48H44I2N4O3 and a molecular weight of 978.71 g/mol. Its IUPAC name is 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID44540350
Molecular FormulaC48H44I2N4O3
Molecular Weight978.71 g/mol
Exact Mass978.15
IUPAC Name5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCC1(C)c2ccccc2N(CCOCCN2c3ccccc3C(C)(C)C23C=Nc2c(c(CI)cc4ccccc24)O3)C12C=Nc1c(c(CI)cc3ccccc13)O2
InChIInChI=1S/C48H44I2N4O3/c1-45(2)37-17-9-11-19-39(37)53(47(45)29-51-41-35-15-7-5-13-31(35)25-33(27-49)43(41)56-47)21-23-55-24-22-54-40-20-12-10-18-38(40)46(3,4)48(54)30-52-42-36-16-8-6-14-32(36)26-34(28-50)44(42)57-48/h5-20,25-26,29-30H,21-24,27-28H2,1-4H3
InChIKeySBJIVBATQWBMSN-UHFFFAOYSA-N
XLogP11.76
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.71
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 44540350) is 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CC1(C)c2ccccc2N(CCOCCN2c3ccccc3C(C)(C)C23C=Nc2c(c(CI)cc4ccccc24)O3)C12C=Nc1c(c(CI)cc3ccccc13)O2.
What is the InChIKey of 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is SBJIVBATQWBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44I2N4O3/c1-45(2)37-17-9-11-19-39(37)53(47(45)29-51-41-35-15-7-5-13-31(35)25-33(27-49)43(41)56-47)21-23-55-24-22-54-40-20-12-10-18-38(40)46(3,4)48(54)30-52-42-36-16-8-6-14-32(36)26-34(28-50)44(42)57-48/h5-20,25-26,29-30H,21-24,27-28H2,1-4H3.
What are the key properties of 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 978.71 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 44540350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).