tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate

C25H34N4O2S — CID 56950192

IUPACtert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(N2CCc3ccc(/N=C(\N)c4cccs4)cc32)CC1
InChIInChI=1S/C25H34N4O2S/c1-25(2,3)31-24(30)28(4)19-9-11-20(12-10-19)29-14-13-17-7-8-18(16-21(17)29)27-23(26)22-6-5-15-32-22/h5-8,15-16,19-20H,9-14H2,1-4H3,(H2,26,27)
InChIKeyLIRGCCCQMWKAHW-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 56950192) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate
PubChem CID56950192
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Nametert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(N2CCc3ccc(/N=C(\N)c4cccs4)cc32)CC1
InChIInChI=1S/C25H34N4O2S/c1-25(2,3)31-24(30)28(4)19-9-11-20(12-10-19)29-14-13-17-7-8-18(16-21(17)29)27-23(26)22-6-5-15-32-22/h5-8,15-16,19-20H,9-14H2,1-4H3,(H2,26,27)
InChIKeyLIRGCCCQMWKAHW-UHFFFAOYSA-N
XLogP5.33
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate (CID 56950192) is tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(N2CCc3ccc(/N=C(\N)c4cccs4)cc32)CC1.
What is the InChIKey of tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate?
The InChIKey is LIRGCCCQMWKAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-25(2,3)31-24(30)28(4)19-9-11-20(12-10-19)29-14-13-17-7-8-18(16-21(17)29)27-23(26)22-6-5-15-32-22/h5-8,15-16,19-20H,9-14H2,1-4H3,(H2,26,27).
What are the key properties of tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 454.64 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydroindol-1-yl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 56950192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).