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

C22H30N2O3 — CID 110498943

IUPAC3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid
SMILESC=CCn1c(C(=O)N(CCC)CCC(=O)O)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C22H30N2O3/c1-6-11-23(13-10-20(25)26)22(27)21-16(5)18-14-17(15(3)4)8-9-19(18)24(21)12-7-2/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,25,26)
InChIKeyPBIPHABGJPBCJZ-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.59
Rot. Bonds9

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

3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid (PubChem CID 110498943) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid
PubChem CID110498943
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid
SMILESC=CCn1c(C(=O)N(CCC)CCC(=O)O)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C22H30N2O3/c1-6-11-23(13-10-20(25)26)22(27)21-16(5)18-14-17(15(3)4)8-9-19(18)24(21)12-7-2/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,25,26)
InChIKeyPBIPHABGJPBCJZ-UHFFFAOYSA-N
XLogP4.59
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.59
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'}

Analyze 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoic acid
CID 110498942
N,N-bis(2-hydroxyethyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498884
ethyl 3-[ethyl-(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]propanoate
CID 110498940
N-(2-hydroxyethyl)-N,3-dimethyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498914
N-[2-(diethylamino)ethyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497608
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-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
N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501979

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid?
The IUPAC name of 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid (CID 110498943) is 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid?
The canonical SMILES for 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid is C=CCn1c(C(=O)N(CCC)CCC(=O)O)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid?
The InChIKey is PBIPHABGJPBCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-6-11-23(13-10-20(25)26)22(27)21-16(5)18-14-17(15(3)4)8-9-19(18)24(21)12-7-2/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,25,26).
What are the key properties of 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid?
3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)-propylamino]propanoic acid is sourced from PubChem (CID 110498943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).