iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate

C22H33I2N3O2S — CID 142536021

IUPACiodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate
SMILESCI.CI.COC(=O)C1CC(SNC2CCC(c3cn(C)c4ncccc34)CC2)C1
InChIInChI=1S/C20H27N3O2S.2CH3I/c1-23-12-18(17-4-3-9-21-19(17)23)13-5-7-15(8-6-13)22-26-16-10-14(11-16)20(24)25-2;2*1-2/h3-4,9,12-16,22H,5-8,10-11H2,1-2H3;2*1H3
InChIKeyHDENULPYRZEGRR-UHFFFAOYSA-N
MW657.40 g/mol
LogP5.89
Rot. Bonds5

About iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate

iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate (PubChem CID 142536021) has the molecular formula C22H33I2N3O2S and a molecular weight of 657.40 g/mol. Its IUPAC name is iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameiodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate
PubChem CID142536021
Molecular FormulaC22H33I2N3O2S
Molecular Weight657.40 g/mol
Exact Mass657.04
IUPAC Nameiodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate
SMILESCI.CI.COC(=O)C1CC(SNC2CCC(c3cn(C)c4ncccc34)CC2)C1
InChIInChI=1S/C20H27N3O2S.2CH3I/c1-23-12-18(17-4-3-9-21-19(17)23)13-5-7-15(8-6-13)22-26-16-10-14(11-16)20(24)25-2;2*1-2/h3-4,9,12-16,22H,5-8,10-11H2,1-2H3;2*1H3
InChIKeyHDENULPYRZEGRR-UHFFFAOYSA-N
XLogP5.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.40
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate?
The IUPAC name of iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate (CID 142536021) is iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate is CI.CI.COC(=O)C1CC(SNC2CCC(c3cn(C)c4ncccc34)CC2)C1.
What is the InChIKey of iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate?
The InChIKey is HDENULPYRZEGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.2CH3I/c1-23-12-18(17-4-3-9-21-19(17)23)13-5-7-15(8-6-13)22-26-16-10-14(11-16)20(24)25-2;2*1-2/h3-4,9,12-16,22H,5-8,10-11H2,1-2H3;2*1H3.
What are the key properties of iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate?
iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate has a molecular weight of 657.40 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;methyl 3-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]amino]sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 142536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).