[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile

C98H96IN13O18 — CID 161110547

IUPAC[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCC(=O)OCc1c(OC(C)=O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(C)cc3)c12.CC(C)n1cc(C#N)c2ccc(O)cc21.CCn1cc(C#N)c2ccc(OC)cc21.COC1=CC2C(C=C1)C([N+](=O)[O-])=C(CI)N2c1ccc(OC)cc1.COc1ccc(-n2c(C)c([N+](=O)[O-])c3cc(CN(C)C)c(O)cc32)cc1.COc1ccc(-n2cc(C#N)c3ccc(OC)cc32)cc1
InChIInChI=1S/C21H20N2O6.C19H21N3O4.C17H17IN2O4.C17H14N2O2.2C12H12N2O/c1-12-5-7-16(8-6-12)22-13(2)20(23(26)27)17-9-10-19(29-15(4)25)18(21(17)22)11-28-14(3)24;1-12-19(22(24)25)16-9-13(11-20(2)3)18(23)10-17(16)21(12)14-5-7-15(26-4)8-6-14;1-23-12-5-3-11(4-6-12)19-15-9-13(24-2)7-8-14(15)17(20(21)22)16(19)10-18;1-20-14-5-3-13(4-6-14)19-11-12(10-18)16-8-7-15(21-2)9-17(16)19;1-8(2)14-7-9(6-13)11-4-3-10(15)5-12(11)14;1-3-14-8-9(7-13)11-5-4-10(15-2)6-12(11)14/h5-10H,11H2,1-4H3;5-10,23H,11H2,1-4H3;3-9,14-15H,10H2,1-2H3;3-9,11H,1-2H3;3-5,7-8,15H,1-2H3;4-6,8H,3H2,1-2H3
InChIKeyUJQDTVCUZVABTL-UHFFFAOYSA-N
MW1870.82 g/mol
LogP20.15
Rot. Bonds21

About [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile

[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile (PubChem CID 161110547) has the molecular formula C98H96IN13O18 and a molecular weight of 1870.82 g/mol. Its IUPAC name is [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile
PubChem CID161110547
Molecular FormulaC98H96IN13O18
Molecular Weight1870.82 g/mol
Exact Mass1869.60
IUPAC Name[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile
SMILESCC(=O)OCc1c(OC(C)=O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(C)cc3)c12.CC(C)n1cc(C#N)c2ccc(O)cc21.CCn1cc(C#N)c2ccc(OC)cc21.COC1=CC2C(C=C1)C([N+](=O)[O-])=C(CI)N2c1ccc(OC)cc1.COc1ccc(-n2c(C)c([N+](=O)[O-])c3cc(CN(C)C)c(O)cc32)cc1.COc1ccc(-n2cc(C#N)c3ccc(OC)cc32)cc1
InChIInChI=1S/C21H20N2O6.C19H21N3O4.C17H17IN2O4.C17H14N2O2.2C12H12N2O/c1-12-5-7-16(8-6-12)22-13(2)20(23(26)27)17-9-10-19(29-15(4)25)18(21(17)22)11-28-14(3)24;1-12-19(22(24)25)16-9-13(11-20(2)3)18(23)10-17(16)21(12)14-5-7-15(26-4)8-6-14;1-23-12-5-3-11(4-6-12)19-15-9-13(24-2)7-8-14(15)17(20(21)22)16(19)10-18;1-20-14-5-3-13(4-6-14)19-11-12(10-18)16-8-7-15(21-2)9-17(16)19;1-8(2)14-7-9(6-13)11-4-3-10(15)5-12(11)14;1-3-14-8-9(7-13)11-5-4-10(15-2)6-12(11)14/h5-10H,11H2,1-4H3;5-10,23H,11H2,1-4H3;3-9,14-15H,10H2,1-2H3;3-9,11H,1-2H3;3-5,7-8,15H,1-2H3;4-6,8H,3H2,1-2H3
InChIKeyUJQDTVCUZVABTL-UHFFFAOYSA-N
XLogP20.15
TPSA380.36 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.82
LogP ≤ 520.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile with MolForge

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Related Compounds

[6-Acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 158947199
[6-Acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 160139212
[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-(3,4-dimethylphenyl)-6-methoxyindole-3-carbonitrile;6-ethoxy-1-ethylindole-3-carbonitrile;1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-propan-2-yloxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile;6-nitro-2-pyrrol-1-yl-1H-indole-3-carbonitrile
CID 160778194

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
The IUPAC name of [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile (CID 161110547) is [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile.
What is the SMILES notation for [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
The canonical SMILES for [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile is CC(=O)OCc1c(OC(C)=O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(C)cc3)c12.CC(C)n1cc(C#N)c2ccc(O)cc21.CCn1cc(C#N)c2ccc(OC)cc21.COC1=CC2C(C=C1)C([N+](=O)[O-])=C(CI)N2c1ccc(OC)cc1.COc1ccc(-n2c(C)c([N+](=O)[O-])c3cc(CN(C)C)c(O)cc32)cc1.COc1ccc(-n2cc(C#N)c3ccc(OC)cc32)cc1.
What is the InChIKey of [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
The InChIKey is UJQDTVCUZVABTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6.C19H21N3O4.C17H17IN2O4.C17H14N2O2.2C12H12N2O/c1-12-5-7-16(8-6-12)22-13(2)20(23(26)27)17-9-10-19(29-15(4)25)18(21(17)22)11-28-14(3)24;1-12-19(22(24)25)16-9-13(11-20(2)3)18(23)10-17(16)21(12)14-5-7-15(26-4)8-6-14;1-23-12-5-3-11(4-6-12)19-15-9-13(24-2)7-8-14(15)17(20(21)22)16(19)10-18;1-20-14-5-3-13(4-6-14)19-11-12(10-18)16-8-7-15(21-2)9-17(16)19;1-8(2)14-7-9(6-13)11-4-3-10(15)5-12(11)14;1-3-14-8-9(7-13)11-5-4-10(15-2)6-12(11)14/h5-10H,11H2,1-4H3;5-10,23H,11H2,1-4H3;3-9,14-15H,10H2,1-2H3;3-9,11H,1-2H3;3-5,7-8,15H,1-2H3;4-6,8H,3H2,1-2H3.
What are the key properties of [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile?
[6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile has a molecular weight of 1870.82 g/mol, XLogP of 20.15, 21 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-2-methyl-1-(4-methylphenyl)-3-nitroindol-7-yl]methyl acetate;5-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol;1-ethyl-6-methoxyindole-3-carbonitrile;6-hydroxy-1-propan-2-ylindole-3-carbonitrile;2-(iodomethyl)-6-methoxy-1-(4-methoxyphenyl)-3-nitro-3a,7a-dihydroindole;6-methoxy-1-(4-methoxyphenyl)indole-3-carbonitrile is sourced from PubChem (CID 161110547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).