3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

C19H18N2O4 — CID 5184997

IUPAC3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H18N2O4/c1-25-13-8-6-12(7-9-13)11-20-17(22)10-15-14-4-2-3-5-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyIMFVXEAHTGMUFU-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.73
Rot. Bonds6

About 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 5184997) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID5184997
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H18N2O4/c1-25-13-8-6-12(7-9-13)11-20-17(22)10-15-14-4-2-3-5-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyIMFVXEAHTGMUFU-UHFFFAOYSA-N
XLogP2.73
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 5184997) is 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is COc1ccc(CNC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is IMFVXEAHTGMUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-13-8-6-12(7-9-13)11-20-17(22)10-15-14-4-2-3-5-16(14)21-18(15)19(23)24/h2-9,21H,10-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 5184997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).