3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid

C20H28N2O4 — CID 119207661

IUPAC3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N(CCC(=O)O)C(C)C)ccc21
InChIInChI=1S/C20H28N2O4/c1-13(2)21(9-8-19(23)24)20(25)16-6-7-18-17(12-16)14(3)15(4)22(18)10-11-26-5/h6-7,12-13H,8-11H2,1-5H3,(H,23,24)
InChIKeySBYYCHGTJFJYHU-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.23
Rot. Bonds8

About 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid

3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207661) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207661
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCOCCn1c(C)c(C)c2cc(C(=O)N(CCC(=O)O)C(C)C)ccc21
InChIInChI=1S/C20H28N2O4/c1-13(2)21(9-8-19(23)24)20(25)16-6-7-18-17(12-16)14(3)15(4)22(18)10-11-26-5/h6-7,12-13H,8-11H2,1-5H3,(H,23,24)
InChIKeySBYYCHGTJFJYHU-UHFFFAOYSA-N
XLogP3.23
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]propanoic acid
CID 119209526
2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid
CID 119203397
(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194363
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]butanoic acid
CID 119224087
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-2-methylpropanoic acid
CID 86779598
5-[[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222680
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119207059
2-[4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholin-2-yl]acetic acid
CID 119248844
1-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691158
(2S)-4-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]morpholine-2-carboxylic acid
CID 125120774

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207661) is 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid is COCCn1c(C)c(C)c2cc(C(=O)N(CCC(=O)O)C(C)C)ccc21.
What is the InChIKey of 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is SBYYCHGTJFJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)21(9-8-19(23)24)20(25)16-6-7-18-17(12-16)14(3)15(4)22(18)10-11-26-5/h6-7,12-13H,8-11H2,1-5H3,(H,23,24).
What are the key properties of 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).