tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate

C28H32N3O2+ — CID 59550110

IUPACtert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=C(/C=[N+]2\CCc3ccccc32)CC/C1=C\N1CCc2ccccc21
InChIInChI=1S/C28H31N3O2/c1-28(2,3)33-27(32)29-26-22(18-30-16-14-20-8-4-6-10-24(20)30)12-13-23(26)19-31-17-15-21-9-5-7-11-25(21)31/h4-11,18-19H,12-17H2,1-3H3/p+1/b22-18+
InChIKeyAWAPZTMTMPTJNZ-RELWKKBWSA-O
MW442.58 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate

tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate (PubChem CID 59550110) has the molecular formula C28H32N3O2+ and a molecular weight of 442.58 g/mol. Its IUPAC name is tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate
PubChem CID59550110
Molecular FormulaC28H32N3O2+
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Nametert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=C(/C=[N+]2\CCc3ccccc32)CC/C1=C\N1CCc2ccccc21
InChIInChI=1S/C28H31N3O2/c1-28(2,3)33-27(32)29-26-22(18-30-16-14-20-8-4-6-10-24(20)30)12-13-23(26)19-31-17-15-21-9-5-7-11-25(21)31/h4-11,18-19H,12-17H2,1-3H3/p+1/b22-18+
InChIKeyAWAPZTMTMPTJNZ-RELWKKBWSA-O
XLogP5.48
TPSA44.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate (CID 59550110) is tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate is CC(C)(C)OC(=O)NC1=C(/C=[N+]2\CCc3ccccc32)CC/C1=C\N1CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate?
The InChIKey is AWAPZTMTMPTJNZ-RELWKKBWSA-O. The full InChI is InChI=1S/C28H31N3O2/c1-28(2,3)33-27(32)29-26-22(18-30-16-14-20-8-4-6-10-24(20)30)12-13-23(26)19-31-17-15-21-9-5-7-11-25(21)31/h4-11,18-19H,12-17H2,1-3H3/p+1/b22-18+.
What are the key properties of tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate?
tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate has a molecular weight of 442.58 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate is sourced from PubChem (CID 59550110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).