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

C18H16N2O5 — CID 73010400

IUPAC2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKeySPKRNUOKDWWUGW-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.23
Rot. Bonds6

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

2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid (PubChem CID 73010400) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid
PubChem CID73010400
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKeySPKRNUOKDWWUGW-UHFFFAOYSA-N
XLogP3.23
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid (CID 73010400) is 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid is COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is SPKRNUOKDWWUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22).
What are the key properties of 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid?
2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 340.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methoxy-5-nitrophenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 73010400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).