tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate

C23H23IN2O3 — CID 101107067

IUPACtert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate
SMILESCOCn1c(-c2c(I)c3ccccc3n2C(=O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C23H23IN2O3/c1-23(2,3)29-22(27)26-18-12-8-6-10-16(18)20(24)21(26)19-13-15-9-5-7-11-17(15)25(19)14-28-4/h5-13H,14H2,1-4H3
InChIKeyUJQLKAZSCQGCJA-UHFFFAOYSA-N
MW502.35 g/mol
LogP6.25
Rot. Bonds3

About tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate

tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate (PubChem CID 101107067) has the molecular formula C23H23IN2O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate
PubChem CID101107067
Molecular FormulaC23H23IN2O3
Molecular Weight502.35 g/mol
Exact Mass502.08
IUPAC Nametert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate
SMILESCOCn1c(-c2c(I)c3ccccc3n2C(=O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C23H23IN2O3/c1-23(2,3)29-22(27)26-18-12-8-6-10-16(18)20(24)21(26)19-13-15-9-5-7-11-17(15)25(19)14-28-4/h5-13H,14H2,1-4H3
InChIKeyUJQLKAZSCQGCJA-UHFFFAOYSA-N
XLogP6.25
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate (CID 101107067) is tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate is COCn1c(-c2c(I)c3ccccc3n2C(=O)OC(C)(C)C)cc2ccccc21.
What is the InChIKey of tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate?
The InChIKey is UJQLKAZSCQGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O3/c1-23(2,3)29-22(27)26-18-12-8-6-10-16(18)20(24)21(26)19-13-15-9-5-7-11-17(15)25(19)14-28-4/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate?
tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate has a molecular weight of 502.35 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate is sourced from PubChem (CID 101107067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).