tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane

C33H46F3N3O4 — CID 143824258

IUPACtert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane
SMILESC=O.CC(F)(F)F.CC1=C(N(C)C(=O)OC(C)(C)C)/C(=C/N2CCc3ccccc32)CC1.CO.c1ccc2c(c1)CCN2
InChIInChI=1S/C21H28N2O2.C8H9N.C2H3F3.CH4O.CH2O/c1-15-10-11-17(19(15)22(5)20(24)25-21(2,3)4)14-23-13-12-16-8-6-7-9-18(16)23;1-2-4-8-7(3-1)5-6-9-8;1-2(3,4)5;2*1-2/h6-9,14H,10-13H2,1-5H3;1-4,9H,5-6H2;1H3;2H,1H3;1H2/b17-14+;;;;
InChIKeyMIPDDLCPAHXGMZ-ISDYKLSPSA-N
MW605.74 g/mol
LogP7.51
Rot. Bonds2

About tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane

tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane (PubChem CID 143824258) has the molecular formula C33H46F3N3O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane.

Molecular Properties

Compound Nametert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane
PubChem CID143824258
Molecular FormulaC33H46F3N3O4
Molecular Weight605.74 g/mol
Exact Mass605.34
IUPAC Nametert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane
SMILESC=O.CC(F)(F)F.CC1=C(N(C)C(=O)OC(C)(C)C)/C(=C/N2CCc3ccccc32)CC1.CO.c1ccc2c(c1)CCN2
InChIInChI=1S/C21H28N2O2.C8H9N.C2H3F3.CH4O.CH2O/c1-15-10-11-17(19(15)22(5)20(24)25-21(2,3)4)14-23-13-12-16-8-6-7-9-18(16)23;1-2-4-8-7(3-1)5-6-9-8;1-2(3,4)5;2*1-2/h6-9,14H,10-13H2,1-5H3;1-4,9H,5-6H2;1H3;2H,1H3;1H2/b17-14+;;;;
InChIKeyMIPDDLCPAHXGMZ-ISDYKLSPSA-N
XLogP7.51
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane 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 tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane?
The IUPAC name of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane (CID 143824258) is tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane.
What is the SMILES notation for tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane?
The canonical SMILES for tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane is C=O.CC(F)(F)F.CC1=C(N(C)C(=O)OC(C)(C)C)/C(=C/N2CCc3ccccc32)CC1.CO.c1ccc2c(c1)CCN2.
What is the InChIKey of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane?
The InChIKey is MIPDDLCPAHXGMZ-ISDYKLSPSA-N. The full InChI is InChI=1S/C21H28N2O2.C8H9N.C2H3F3.CH4O.CH2O/c1-15-10-11-17(19(15)22(5)20(24)25-21(2,3)4)14-23-13-12-16-8-6-7-9-18(16)23;1-2-4-8-7(3-1)5-6-9-8;1-2(3,4)5;2*1-2/h6-9,14H,10-13H2,1-5H3;1-4,9H,5-6H2;1H3;2H,1H3;1H2/b17-14+;;;;.
What are the key properties of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane?
tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane has a molecular weight of 605.74 g/mol, XLogP of 7.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-methylcyclopenten-1-yl]-N-methylcarbamate;2,3-dihydro-1H-indole;formaldehyde;methanol;1,1,1-trifluoroethane is sourced from PubChem (CID 143824258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).