tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate

C25H32N4O2S — CID 57384804

IUPACtert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIInChI=1S/C25H32N4O2S/c1-25(2,3)31-24(30)29(4)18-10-7-16(8-11-18)20-15-27-21-12-9-17(14-19(20)21)28-23(26)22-6-5-13-32-22/h5-6,9,12-16,18,27H,7-8,10-11H2,1-4H3,(H2,26,28)
InChIKeyJZLUKHRNRMECDX-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 57384804) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
PubChem CID57384804
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Nametert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIInChI=1S/C25H32N4O2S/c1-25(2,3)31-24(30)29(4)18-10-7-16(8-11-18)20-15-27-21-12-9-17(14-19(20)21)28-23(26)22-6-5-13-32-22/h5-6,9,12-16,18,27H,7-8,10-11H2,1-4H3,(H2,26,28)
InChIKeyJZLUKHRNRMECDX-UHFFFAOYSA-N
XLogP6.16
TPSA83.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.16
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate (CID 57384804) is tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1.
What is the InChIKey of tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
The InChIKey is JZLUKHRNRMECDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-25(2,3)31-24(30)29(4)18-10-7-16(8-11-18)20-15-27-21-12-9-17(14-19(20)21)28-23(26)22-6-5-13-32-22/h5-6,9,12-16,18,27H,7-8,10-11H2,1-4H3,(H2,26,28).
What are the key properties of tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 452.62 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 57384804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).