tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate

C23H25N3O3 — CID 145370928

IUPACtert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate
SMILESC=C(/C=C\C=CC#N)C(=O)n1cc(CCNC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-17(10-6-5-9-14-24)21(27)26-16-18(19-11-7-8-12-20(19)26)13-15-25-22(28)29-23(2,3)4/h5-12,16H,1,13,15H2,2-4H3,(H,25,28)/b9-5?,10-6-
InChIKeyWEXDTRHRFJIJLW-KRIGNUICSA-N
MW391.47 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate (PubChem CID 145370928) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate
PubChem CID145370928
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate
SMILESC=C(/C=C\C=CC#N)C(=O)n1cc(CCNC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-17(10-6-5-9-14-24)21(27)26-16-18(19-11-7-8-12-20(19)26)13-15-25-22(28)29-23(2,3)4/h5-12,16H,1,13,15H2,2-4H3,(H,25,28)/b9-5?,10-6-
InChIKeyWEXDTRHRFJIJLW-KRIGNUICSA-N
XLogP4.54
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
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tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
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tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
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CID 171397275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate (CID 145370928) is tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate is C=C(/C=C\C=CC#N)C(=O)n1cc(CCNC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate?
The InChIKey is WEXDTRHRFJIJLW-KRIGNUICSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17(10-6-5-9-14-24)21(27)26-16-18(19-11-7-8-12-20(19)26)13-15-25-22(28)29-23(2,3)4/h5-12,16H,1,13,15H2,2-4H3,(H,25,28)/b9-5?,10-6-.
What are the key properties of tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[(3Z)-6-cyano-2-methylidenehexa-3,5-dienoyl]indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 145370928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).