tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate

C22H29N3O2 — CID 59550138

IUPACtert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate
SMILESC/N=C/C1=C(N(C)C(=O)OC(C)(C)C)/C(=C/N2CCc3ccccc32)CC1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)24(5)20-17(14-23-4)10-11-18(20)15-25-13-12-16-8-6-7-9-19(16)25/h6-9,14-15H,10-13H2,1-5H3/b18-15+,23-14+
InChIKeyODLMVMPEVTUDNR-OWMRFFQESA-N
MW367.49 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate

tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate (PubChem CID 59550138) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate
PubChem CID59550138
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nametert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate
SMILESC/N=C/C1=C(N(C)C(=O)OC(C)(C)C)/C(=C/N2CCc3ccccc32)CC1
InChIInChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)24(5)20-17(14-23-4)10-11-18(20)15-25-13-12-16-8-6-7-9-19(16)25/h6-9,14-15H,10-13H2,1-5H3/b18-15+,23-14+
InChIKeyODLMVMPEVTUDNR-OWMRFFQESA-N
XLogP4.55
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate
CID 172973329
tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate
CID 59550110
(2E,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentan-1-one
CID 59550191
(5E)-2-[2-(2,3-dihydroindol-1-yl)ethenyl]-5-(2,3-dihydroindol-1-ylmethylidene)-N-methylcyclopenten-1-amine
CID 89166834
tert-butyl N-amino-N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 174736347
tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate
CID 72538736
tert-butyl N-[(E)-C-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-prop-2-enylcarbamate
CID 11112471
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2,3-dihydroindole-1-carboxylate
CID 22162806
tert-butyl N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate (CID 59550138) is tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate is C/N=C/C1=C(N(C)C(=O)OC(C)(C)C)/C(=C/N2CCc3ccccc32)CC1.
What is the InChIKey of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate?
The InChIKey is ODLMVMPEVTUDNR-OWMRFFQESA-N. The full InChI is InChI=1S/C22H29N3O2/c1-22(2,3)27-21(26)24(5)20-17(14-23-4)10-11-18(20)15-25-13-12-16-8-6-7-9-19(16)25/h6-9,14-15H,10-13H2,1-5H3/b18-15+,23-14+.
What are the key properties of tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate?
tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate has a molecular weight of 367.49 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate is sourced from PubChem (CID 59550138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).