[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate

C21H20N2O7 — CID 2265299

IUPAC[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate
SMILESCOc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(OC(C)=O)c(COC(C)=O)c32)cc1
InChIInChI=1S/C21H20N2O7/c1-12-20(23(26)27)17-9-10-19(30-14(3)25)18(11-29-13(2)24)21(17)22(12)15-5-7-16(28-4)8-6-15/h5-10H,11H2,1-4H3
InChIKeyLMACLBOHFAUHHQ-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.84
Rot. Bonds6

About [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate

[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate (PubChem CID 2265299) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate.

Molecular Properties

Compound Name[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate
PubChem CID2265299
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate
SMILESCOc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(OC(C)=O)c(COC(C)=O)c32)cc1
InChIInChI=1S/C21H20N2O7/c1-12-20(23(26)27)17-9-10-19(30-14(3)25)18(11-29-13(2)24)21(17)22(12)15-5-7-16(28-4)8-6-15/h5-10H,11H2,1-4H3
InChIKeyLMACLBOHFAUHHQ-UHFFFAOYSA-N
XLogP3.84
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate?
The IUPAC name of [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate (CID 2265299) is [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate.
What is the SMILES notation for [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate?
The canonical SMILES for [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate is COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(OC(C)=O)c(COC(C)=O)c32)cc1.
What is the InChIKey of [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate?
The InChIKey is LMACLBOHFAUHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-12-20(23(26)27)17-9-10-19(30-14(3)25)18(11-29-13(2)24)21(17)22(12)15-5-7-16(28-4)8-6-15/h5-10H,11H2,1-4H3.
What are the key properties of [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate?
[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate has a molecular weight of 412.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate is sourced from PubChem (CID 2265299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).