2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid

C19H16N2O6 — CID 12845005

IUPAC2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-11-15(10-18(22)23)16-9-14(27-2)7-8-17(16)20(11)19(24)12-3-5-13(6-4-12)21(25)26/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyYIFLBTYUSFOTQP-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.18
Rot. Bonds5

About 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid

2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid (PubChem CID 12845005) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
PubChem CID12845005
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O6/c1-11-15(10-18(22)23)16-9-14(27-2)7-8-17(16)20(11)19(24)12-3-5-13(6-4-12)21(25)26/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyYIFLBTYUSFOTQP-UHFFFAOYSA-N
XLogP3.18
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
copper bis(2-[2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetyl]oxyacetate)
CID 11848850
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
dicopper;tetrakis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(pyridine)
CID 11983167
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid (CID 12845005) is 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
The InChIKey is YIFLBTYUSFOTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-11-15(10-18(22)23)16-9-14(27-2)7-8-17(16)20(11)19(24)12-3-5-13(6-4-12)21(25)26/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid has a molecular weight of 368.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid is sourced from PubChem (CID 12845005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).