3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid

C21H28N2O3 — CID 110498942

IUPAC3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid
SMILESC=CCn1c(C(=O)N(CC)CCC(=O)O)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C21H28N2O3/c1-6-11-23-18-9-8-16(14(3)4)13-17(18)15(5)20(23)21(26)22(7-2)12-10-19(24)25/h6,8-9,13-14H,1,7,10-12H2,2-5H3,(H,24,25)
InChIKeyCJUDJUNBPSOFCC-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.20
Rot. Bonds8

About 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid

3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid (PubChem CID 110498942) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid
PubChem CID110498942
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid
SMILESC=CCn1c(C(=O)N(CC)CCC(=O)O)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C21H28N2O3/c1-6-11-23-18-9-8-16(14(3)4)13-17(18)15(5)20(23)21(26)22(7-2)12-10-19(24)25/h6,8-9,13-14H,1,7,10-12H2,2-5H3,(H,24,25)
InChIKeyCJUDJUNBPSOFCC-UHFFFAOYSA-N
XLogP4.20
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid
CID 110498943
ethyl 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoate
CID 110498940
N,N-bis(2-hydroxyethyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498884
N-[2-(diethylamino)ethyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497608
N-(2-hydroxyethyl)-N,3-dimethyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498914
N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497639
N-[(2-fluorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497642
N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501995
methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
CID 110502035
3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501964
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[2-(4-sulfamoylphenyl)ethyl]indole-2-carboxamide
CID 110497638
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 110497659

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid (CID 110498942) is 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid is C=CCn1c(C(=O)N(CC)CCC(=O)O)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid?
The InChIKey is CJUDJUNBPSOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-11-23-18-9-8-16(14(3)4)13-17(18)15(5)20(23)21(26)22(7-2)12-10-19(24)25/h6,8-9,13-14H,1,7,10-12H2,2-5H3,(H,24,25).
What are the key properties of 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid?
3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 356.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).