2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C23H26N2O4 — CID 119242888

IUPAC2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCOCCn1cc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-16-6-5-7-17(12-16)13-18(23(27)28)14-24-22(26)20-15-25(10-11-29-2)21-9-4-3-8-19(20)21/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyNCPJJORGCSFJTH-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.27
Rot. Bonds9

About 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242888) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242888
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCOCCn1cc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c2ccccc21
InChIInChI=1S/C23H26N2O4/c1-16-6-5-7-17(12-16)13-18(23(27)28)14-24-22(26)20-15-25(10-11-29-2)21-9-4-3-8-19(20)21/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyNCPJJORGCSFJTH-UHFFFAOYSA-N
XLogP3.27
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
1-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]indole-3-carboxamide
CID 47072758
1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 58968486
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid
CID 119170603
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
3-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701315
6-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]hexanoic acid
CID 119219776
1-(2-methoxyethyl)-N-[1-(4-phenylphenyl)propan-2-yl]indole-3-carboxamide
CID 167919547
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119242888) is 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is COCCn1cc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is NCPJJORGCSFJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-6-5-7-17(12-16)13-18(23(27)28)14-24-22(26)20-15-25(10-11-29-2)21-9-4-3-8-19(20)21/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).