tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate

C25H31IN4O2S — CID 70993523

IUPACtert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCC(c2c[nH]c3ccc(NC(=NI)c4cccs4)cc23)C1
InChIInChI=1S/C25H31IN4O2S/c1-25(2,3)32-24(31)30(4)18-8-5-7-16(13-18)20-15-27-21-11-10-17(14-19(20)21)28-23(29-26)22-9-6-12-33-22/h6,9-12,14-16,18,27H,5,7-8,13H2,1-4H3,(H,28,29)
InChIKeyXTJZKHJSNFVRCC-UHFFFAOYSA-N
MW578.52 g/mol
LogP7.33
Rot. Bonds4

About tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 70993523) has the molecular formula C25H31IN4O2S and a molecular weight of 578.52 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
PubChem CID70993523
Molecular FormulaC25H31IN4O2S
Molecular Weight578.52 g/mol
Exact Mass578.12
IUPAC Nametert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCC(c2c[nH]c3ccc(NC(=NI)c4cccs4)cc23)C1
InChIInChI=1S/C25H31IN4O2S/c1-25(2,3)32-24(31)30(4)18-8-5-7-16(13-18)20-15-27-21-11-10-17(14-19(20)21)28-23(29-26)22-9-6-12-33-22/h6,9-12,14-16,18,27H,5,7-8,13H2,1-4H3,(H,28,29)
InChIKeyXTJZKHJSNFVRCC-UHFFFAOYSA-N
XLogP7.33
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate (CID 70993523) is tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCC(c2c[nH]c3ccc(NC(=NI)c4cccs4)cc23)C1.
What is the InChIKey of tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The InChIKey is XTJZKHJSNFVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IN4O2S/c1-25(2,3)32-24(31)30(4)18-8-5-7-16(13-18)20-15-27-21-11-10-17(14-19(20)21)28-23(29-26)22-9-6-12-33-22/h6,9-12,14-16,18,27H,5,7-8,13H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 578.52 g/mol, XLogP of 7.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[(N-iodo-C-thiophen-2-ylcarbonimidoyl)amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 70993523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).