N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide

C22H21N5O4 — CID 138995409

IUPACN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(C(CNC(=O)Cn2nccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N5O4/c1-31-16-8-6-15(7-9-16)18(19-13-23-20-5-3-2-4-17(19)20)12-24-21(28)14-26-22(27(29)30)10-11-25-26/h2-11,13,18,23H,12,14H2,1H3,(H,24,28)
InChIKeyAZDQYXYWPZZNKX-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.23
Rot. Bonds8

About N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide

N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide (PubChem CID 138995409) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
PubChem CID138995409
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
SMILESCOc1ccc(C(CNC(=O)Cn2nccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21N5O4/c1-31-16-8-6-15(7-9-16)18(19-13-23-20-5-3-2-4-17(19)20)12-24-21(28)14-26-22(27(29)30)10-11-25-26/h2-11,13,18,23H,12,14H2,1H3,(H,24,28)
InChIKeyAZDQYXYWPZZNKX-UHFFFAOYSA-N
XLogP3.23
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylacetamide
CID 9450428
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
2-(2,5-dioxopyrrolidin-1-yl)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 9006913
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558536
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112834288
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]hexanamide
CID 43007542
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 43020555
(2R)-4-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51889171
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17014566
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542544

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide (CID 138995409) is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide is COc1ccc(C(CNC(=O)Cn2nccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide?
The InChIKey is AZDQYXYWPZZNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-31-16-8-6-15(7-9-16)18(19-13-23-20-5-3-2-4-17(19)20)12-24-21(28)14-26-22(27(29)30)10-11-25-26/h2-11,13,18,23H,12,14H2,1H3,(H,24,28).
What are the key properties of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide?
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide has a molecular weight of 419.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 138995409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).