1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone

C36H30N4O10 — CID 102410419

IUPAC1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone
SMILESCOc1cc(OC)c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3c(-c4ccc([N+](=O)[O-])cc4)c4c(OC)cc(OC)cc4n3C(C)=O)n(C(C)=O)c2c1
InChIInChI=1S/C36H30N4O10/c1-19(41)37-27-15-25(47-3)17-29(49-5)33(27)31(21-7-11-23(12-8-21)39(43)44)35(37)36-32(22-9-13-24(14-10-22)40(45)46)34-28(38(36)20(2)42)16-26(48-4)18-30(34)50-6/h7-18H,1-6H3
InChIKeyRCXNWLQRTKPHAD-UHFFFAOYSA-N
MW678.65 g/mol
LogP7.77
Rot. Bonds9

About 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone

1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone (PubChem CID 102410419) has the molecular formula C36H30N4O10 and a molecular weight of 678.65 g/mol. Its IUPAC name is 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone
PubChem CID102410419
Molecular FormulaC36H30N4O10
Molecular Weight678.65 g/mol
Exact Mass678.20
IUPAC Name1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone
SMILESCOc1cc(OC)c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3c(-c4ccc([N+](=O)[O-])cc4)c4c(OC)cc(OC)cc4n3C(C)=O)n(C(C)=O)c2c1
InChIInChI=1S/C36H30N4O10/c1-19(41)37-27-15-25(47-3)17-29(49-5)33(27)31(21-7-11-23(12-8-21)39(43)44)35(37)36-32(22-9-13-24(14-10-22)40(45)46)34-28(38(36)20(2)42)16-26(48-4)18-30(34)50-6/h7-18H,1-6H3
InChIKeyRCXNWLQRTKPHAD-UHFFFAOYSA-N
XLogP7.77
TPSA167.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836
7-methoxy-2-(N-methoxy-C-methylcarbonimidoyl)-3-(4-nitrophenyl)-1-benzofuran-4-carboxylic acid
CID 152612958
1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
CID 11662781
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
1-[2-(4-nitrophenyl)indol-1-yl]ethanone
CID 134941186
3-fluoro-5-methoxy-4-(4-nitrophenyl)aniline
CID 178094722
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid
CID 87978454
[6,8-dimethoxy-1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 11752278

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone?
The IUPAC name of 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone (CID 102410419) is 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone is COc1cc(OC)c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3c(-c4ccc([N+](=O)[O-])cc4)c4c(OC)cc(OC)cc4n3C(C)=O)n(C(C)=O)c2c1.
What is the InChIKey of 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone?
The InChIKey is RCXNWLQRTKPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O10/c1-19(41)37-27-15-25(47-3)17-29(49-5)33(27)31(21-7-11-23(12-8-21)39(43)44)35(37)36-32(22-9-13-24(14-10-22)40(45)46)34-28(38(36)20(2)42)16-26(48-4)18-30(34)50-6/h7-18H,1-6H3.
What are the key properties of 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone?
1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone has a molecular weight of 678.65 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone is sourced from PubChem (CID 102410419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).