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

C26H34N4O2S — CID 59715773

IUPACtert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIInChI=1S/C26H34N4O2S/c1-5-30(25(31)32-26(2,3)4)19-11-8-17(9-12-19)21-16-28-22-13-10-18(15-20(21)22)29-24(27)23-7-6-14-33-23/h6-7,10,13-17,19,28H,5,8-9,11-12H2,1-4H3,(H2,27,29)
InChIKeyQHNUXLDDIWMRCJ-UHFFFAOYSA-N
MW466.65 g/mol
LogP6.55
Rot. Bonds5

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

tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate (PubChem CID 59715773) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate
PubChem CID59715773
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Nametert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIInChI=1S/C26H34N4O2S/c1-5-30(25(31)32-26(2,3)4)19-11-8-17(9-12-19)21-16-28-22-13-10-18(15-20(21)22)29-24(27)23-7-6-14-33-23/h6-7,10,13-17,19,28H,5,8-9,11-12H2,1-4H3,(H2,27,29)
InChIKeyQHNUXLDDIWMRCJ-UHFFFAOYSA-N
XLogP6.55
TPSA83.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.55
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-ethylcarbamate?
The IUPAC name of tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate (CID 59715773) is tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate is CCN(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-ethylcarbamate?
The InChIKey is QHNUXLDDIWMRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-5-30(25(31)32-26(2,3)4)19-11-8-17(9-12-19)21-16-28-22-13-10-18(15-20(21)22)29-24(27)23-7-6-14-33-23/h6-7,10,13-17,19,28H,5,8-9,11-12H2,1-4H3,(H2,27,29).
What are the key properties of tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate?
tert-butyl N-[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-N-ethylcarbamate has a molecular weight of 466.65 g/mol, XLogP of 6.55, 5 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-ethylcarbamate is sourced from PubChem (CID 59715773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).