[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate

C28H26N2O7 — CID 1223277

IUPAC[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate
SMILESCOc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)cc1OC
InChIInChI=1S/C28H26N2O7/c1-17-27(18(2)31)22-16-20(37-28(32)21-7-5-6-8-24(21)30(33)34)10-11-23(22)29(17)14-13-19-9-12-25(35-3)26(15-19)36-4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyCRDWSJIURSKSQS-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.54
Rot. Bonds9

About [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate

[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate (PubChem CID 1223277) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate
PubChem CID1223277
Molecular FormulaC28H26N2O7
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate
SMILESCOc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)cc1OC
InChIInChI=1S/C28H26N2O7/c1-17-27(18(2)31)22-16-20(37-28(32)21-7-5-6-8-24(21)30(33)34)10-11-23(22)29(17)14-13-19-9-12-25(35-3)26(15-19)36-4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyCRDWSJIURSKSQS-UHFFFAOYSA-N
XLogP5.54
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(4-methoxyphenyl)ethyl]-5-nitro-2-oxoquinoline-3-carboxylate
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CID 18111557
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
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[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
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1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54680056
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 5085968
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate?
The IUPAC name of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate (CID 1223277) is [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate.
What is the SMILES notation for [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate?
The canonical SMILES for [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate is COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)cc1OC.
What is the InChIKey of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate?
The InChIKey is CRDWSJIURSKSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-17-27(18(2)31)22-16-20(37-28(32)21-7-5-6-8-24(21)30(33)34)10-11-23(22)29(17)14-13-19-9-12-25(35-3)26(15-19)36-4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate?
[3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate has a molecular weight of 502.52 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylindol-5-yl] 2-nitrobenzoate is sourced from PubChem (CID 1223277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).