N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline

C26H28N4O — CID 89095512

IUPACN,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline
SMILESCCN(CC)c1ccc(/C=C/c2cc(/C=C/c3ccc4cc[nH]c4c3)n[nH]2)c(OC)c1
InChIInChI=1S/C26H28N4O/c1-4-30(5-2)24-13-10-21(26(18-24)31-3)9-12-23-17-22(28-29-23)11-7-19-6-8-20-14-15-27-25(20)16-19/h6-18,27H,4-5H2,1-3H3,(H,28,29)/b11-7+,12-9+
InChIKeyVWPYDUNUQHKOGX-HNWKWBPYSA-N
MW412.54 g/mol
LogP6.09
Rot. Bonds8

About N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline

N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline (PubChem CID 89095512) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline
PubChem CID89095512
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC NameN,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline
SMILESCCN(CC)c1ccc(/C=C/c2cc(/C=C/c3ccc4cc[nH]c4c3)n[nH]2)c(OC)c1
InChIInChI=1S/C26H28N4O/c1-4-30(5-2)24-13-10-21(26(18-24)31-3)9-12-23-17-22(28-29-23)11-7-19-6-8-20-14-15-27-25(20)16-19/h6-18,27H,4-5H2,1-3H3,(H,28,29)/b11-7+,12-9+
InChIKeyVWPYDUNUQHKOGX-HNWKWBPYSA-N
XLogP6.09
TPSA56.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline?
The IUPAC name of N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline (CID 89095512) is N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline.
What is the SMILES notation for N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline?
The canonical SMILES for N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline is CCN(CC)c1ccc(/C=C/c2cc(/C=C/c3ccc4cc[nH]c4c3)n[nH]2)c(OC)c1.
What is the InChIKey of N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline?
The InChIKey is VWPYDUNUQHKOGX-HNWKWBPYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-4-30(5-2)24-13-10-21(26(18-24)31-3)9-12-23-17-22(28-29-23)11-7-19-6-8-20-14-15-27-25(20)16-19/h6-18,27H,4-5H2,1-3H3,(H,28,29)/b11-7+,12-9+.
What are the key properties of N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline?
N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline has a molecular weight of 412.54 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyaniline is sourced from PubChem (CID 89095512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).