tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate

C25H27ClN4O2 — CID 142767719

IUPACtert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate
SMILESCCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(CNC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C25H27ClN4O2/c1-5-25(14-7-15-27,19-10-12-20(26)13-11-19)30-22-9-6-8-18(21(22)17-29-30)16-28-23(31)32-24(2,3)4/h6-14,17H,5,16H2,1-4H3,(H,28,31)/b14-7+
InChIKeyMEYCHQZMNIWBSH-VGOFMYFVSA-N
MW450.97 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate (PubChem CID 142767719) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate
PubChem CID142767719
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Nametert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate
SMILESCCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(CNC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C25H27ClN4O2/c1-5-25(14-7-15-27,19-10-12-20(26)13-11-19)30-22-9-6-8-18(21(22)17-29-30)16-28-23(31)32-24(2,3)4/h6-14,17H,5,16H2,1-4H3,(H,28,31)/b14-7+
InChIKeyMEYCHQZMNIWBSH-VGOFMYFVSA-N
XLogP5.95
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
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tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
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tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
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tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
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tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[4-(formamidomethyl)naphthalen-1-yl]methyl]carbamate
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tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
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tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate (CID 142767719) is tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate is CCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(CNC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate?
The InChIKey is MEYCHQZMNIWBSH-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-5-25(14-7-15-27,19-10-12-20(26)13-11-19)30-22-9-6-8-18(21(22)17-29-30)16-28-23(31)32-24(2,3)4/h6-14,17H,5,16H2,1-4H3,(H,28,31)/b14-7+.
What are the key properties of tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate has a molecular weight of 450.97 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate is sourced from PubChem (CID 142767719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).