methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate

C22H22N4O5 — CID 46650973

IUPACmethyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc12
InChIInChI=1S/C22H22N4O5/c1-31-22(28)19-14-25(20-5-3-2-4-18(19)20)15-21(27)24-12-10-23(11-13-24)16-6-8-17(9-7-16)26(29)30/h2-9,14H,10-13,15H2,1H3
InChIKeyNSKHRZXSJORPNS-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.68
Rot. Bonds5

About methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate (PubChem CID 46650973) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
PubChem CID46650973
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc12
InChIInChI=1S/C22H22N4O5/c1-31-22(28)19-14-25(20-5-3-2-4-18(19)20)15-21(27)24-12-10-23(11-13-24)16-6-8-17(9-7-16)26(29)30/h2-9,14H,10-13,15H2,1H3
InChIKeyNSKHRZXSJORPNS-UHFFFAOYSA-N
XLogP2.68
TPSA97.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.68
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]ethane-1,2-dione
CID 24891905
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
methyl 2-hydroxy-4-[4-(4-nitrophenyl)piperazin-1-yl]benzoate
CID 177332977
3-[1-(2-aminoethyl)indol-3-yl]oxy-1-[4-(4-nitrophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 67665066
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one
CID 42792998
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate (CID 46650973) is methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc12.
What is the InChIKey of methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate?
The InChIKey is NSKHRZXSJORPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-31-22(28)19-14-25(20-5-3-2-4-18(19)20)15-21(27)24-12-10-23(11-13-24)16-6-8-17(9-7-16)26(29)30/h2-9,14H,10-13,15H2,1H3.
What are the key properties of methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 46650973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).