[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate

C23H22ClN3O8 — CID 69149695

IUPAC[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)OCC(=O)NCCO[N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O8/c1-13-16(11-20(29)34-12-19(28)25-9-10-35-27(31)32)21-17(26-13)7-8-18(33-2)22(21)23(30)14-3-5-15(24)6-4-14/h3-8,26H,9-12H2,1-2H3,(H,25,28)
InChIKeyAEYIWNWZAXAPSE-UHFFFAOYSA-N
MW503.90 g/mol
LogP2.78
Rot. Bonds11

About [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate

[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate (PubChem CID 69149695) has the molecular formula C23H22ClN3O8 and a molecular weight of 503.90 g/mol. Its IUPAC name is [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
PubChem CID69149695
Molecular FormulaC23H22ClN3O8
Molecular Weight503.90 g/mol
Exact Mass503.11
IUPAC Name[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)OCC(=O)NCCO[N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O8/c1-13-16(11-20(29)34-12-19(28)25-9-10-35-27(31)32)21-17(26-13)7-8-18(33-2)22(21)23(30)14-3-5-15(24)6-4-14/h3-8,26H,9-12H2,1-2H3,(H,25,28)
InChIKeyAEYIWNWZAXAPSE-UHFFFAOYSA-N
XLogP2.78
TPSA149.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[2-[4-(2-methyl-2-nitrososulfanylpropyl)piperazin-1-yl]ethoxy]ethyl 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
CID 87990988
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534636
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 113086011
methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 46216285
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667128
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750443
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534424

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
The IUPAC name of [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate (CID 69149695) is [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate.
What is the SMILES notation for [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
The canonical SMILES for [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate is COc1ccc2[nH]c(C)c(CC(=O)OCC(=O)NCCO[N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
The InChIKey is AEYIWNWZAXAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O8/c1-13-16(11-20(29)34-12-19(28)25-9-10-35-27(31)32)21-17(26-13)7-8-18(33-2)22(21)23(30)14-3-5-15(24)6-4-14/h3-8,26H,9-12H2,1-2H3,(H,25,28).
What are the key properties of [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate?
[2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate has a molecular weight of 503.90 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrooxyethylamino)-2-oxoethyl] 2-[4-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate is sourced from PubChem (CID 69149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).