tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate

C28H31N3O2 — CID 172973329

IUPACtert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C1/C(=C\N2CCc3ccccc32)/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/b22-18-,23-19+,29-26-
InChIKeyAWAPZTMTMPTJNZ-WESWRZLLSA-N
MW441.58 g/mol
LogP6.05
Rot. Bonds2

About tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate

tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate (PubChem CID 172973329) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate
PubChem CID172973329
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C1/C(=C\N2CCc3ccccc32)/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/b22-18-,23-19+,29-26-
InChIKeyAWAPZTMTMPTJNZ-WESWRZLLSA-N
XLogP6.05
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5E)-5-(2,3-dihydroindol-1-ylmethylidene)-2-(methyliminomethyl)cyclopenten-1-yl]-N-methylcarbamate
CID 59550138
(2E,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentan-1-one
CID 59550191
tert-butyl N-[(5E)-2-(2,3-dihydroindol-1-ium-1-ylidenemethyl)-5-(2,3-dihydroindol-1-ylmethylidene)cyclopenten-1-yl]carbamate
CID 59550110
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 (NZ)-N-(1-acetyl-2-oxoindol-3-ylidene)carbamate
CID 138974953
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
tert-butyl N-amino-N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 174736347
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
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 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate?
The IUPAC name of tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate (CID 172973329) is tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate?
The canonical SMILES for tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate is CC(C)(C)OC(=O)/N=C1/C(=C\N2CCc3ccccc32)/CC/C1=C\N1CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate?
The InChIKey is AWAPZTMTMPTJNZ-WESWRZLLSA-N. 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/b22-18-,23-19+,29-26-.
What are the key properties of tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate?
tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate has a molecular weight of 441.58 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z,5E)-2,5-bis(2,3-dihydroindol-1-ylmethylidene)cyclopentylidene]carbamate is sourced from PubChem (CID 172973329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).