N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide

C25H25N7O3 — CID 165341890

IUPACN-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide
SMILESO=C(c1cnccn1)N(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H25N7O3/c33-25(21-18-26-10-11-28-21)31(23-5-1-2-6-24(23)32(34)35)17-14-29-12-15-30(16-13-29)22-7-3-4-20-19(22)8-9-27-20/h1-11,18,27H,12-17H2
InChIKeyGQVHNJLYNCHONJ-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.34
Rot. Bonds7

About N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide

N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide (PubChem CID 165341890) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide
PubChem CID165341890
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC NameN-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide
SMILESO=C(c1cnccn1)N(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H25N7O3/c33-25(21-18-26-10-11-28-21)31(23-5-1-2-6-24(23)32(34)35)17-14-29-12-15-30(16-13-29)22-7-3-4-20-19(22)8-9-27-20/h1-11,18,27H,12-17H2
InChIKeyGQVHNJLYNCHONJ-UHFFFAOYSA-N
XLogP3.34
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.34
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 N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide (CID 165341890) is N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide is O=C(c1cnccn1)N(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide?
The InChIKey is GQVHNJLYNCHONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c33-25(21-18-26-10-11-28-21)31(23-5-1-2-6-24(23)32(34)35)17-14-29-12-15-30(16-13-29)22-7-3-4-20-19(22)8-9-27-20/h1-11,18,27H,12-17H2.
What are the key properties of N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide?
N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 165341890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).