N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide

C26H29N5O5 — CID 24892501

IUPACN,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIInChI=1S/C26H29N5O5/c1-3-27(4-2)24(32)18-30-17-22(21-7-5-6-8-23(21)30)25(33)26(34)29-15-13-28(14-16-29)19-9-11-20(12-10-19)31(35)36/h5-12,17H,3-4,13-16,18H2,1-2H3
InChIKeyCCGQYUKHBZDZEJ-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.95
Rot. Bonds8

About N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide

N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide (PubChem CID 24892501) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide
PubChem CID24892501
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIInChI=1S/C26H29N5O5/c1-3-27(4-2)24(32)18-30-17-22(21-7-5-6-8-23(21)30)25(33)26(34)29-15-13-28(14-16-29)19-9-11-20(12-10-19)31(35)36/h5-12,17H,3-4,13-16,18H2,1-2H3
InChIKeyCCGQYUKHBZDZEJ-UHFFFAOYSA-N
XLogP2.95
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide (CID 24892501) is N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide is CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide?
The InChIKey is CCGQYUKHBZDZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-3-27(4-2)24(32)18-30-17-22(21-7-5-6-8-23(21)30)25(33)26(34)29-15-13-28(14-16-29)19-9-11-20(12-10-19)31(35)36/h5-12,17H,3-4,13-16,18H2,1-2H3.
What are the key properties of N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide?
N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide has a molecular weight of 491.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoacetyl]indol-1-yl]acetamide is sourced from PubChem (CID 24892501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).