3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline

C24H29N5O4 — CID 69001958

IUPAC3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline
SMILESCOCCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])c(C=Cc2n[nH]c3ccccc23)c1
InChIInChI=1S/C24H29N5O4/c1-32-15-14-28(11-10-27-12-16-33-17-13-27)20-7-9-24(29(30)31)19(18-20)6-8-23-21-4-2-3-5-22(21)25-26-23/h2-9,18H,10-17H2,1H3,(H,25,26)
InChIKeyAKZTXQJWMMHPHB-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.43
Rot. Bonds10

About 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline

3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline (PubChem CID 69001958) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline
PubChem CID69001958
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline
SMILESCOCCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])c(C=Cc2n[nH]c3ccccc23)c1
InChIInChI=1S/C24H29N5O4/c1-32-15-14-28(11-10-27-12-16-33-17-13-27)20-7-9-24(29(30)31)19(18-20)6-8-23-21-4-2-3-5-22(21)25-26-23/h2-9,18H,10-17H2,1H3,(H,25,26)
InChIKeyAKZTXQJWMMHPHB-UHFFFAOYSA-N
XLogP3.43
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
The IUPAC name of 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline (CID 69001958) is 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline.
What is the SMILES notation for 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
The canonical SMILES for 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline is COCCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])c(C=Cc2n[nH]c3ccccc23)c1.
What is the InChIKey of 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
The InChIKey is AKZTXQJWMMHPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-32-15-14-28(11-10-27-12-16-33-17-13-27)20-7-9-24(29(30)31)19(18-20)6-8-23-21-4-2-3-5-22(21)25-26-23/h2-9,18H,10-17H2,1H3,(H,25,26).
What are the key properties of 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline has a molecular weight of 451.53 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indazol-3-yl)ethenyl]-N-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-4-nitroaniline is sourced from PubChem (CID 69001958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).