2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid

C33H40N2O4 — CID 123624687

IUPAC2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid
SMILESC=CC(=CC(=C)Cn1c(C)c(C)c2cc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)ccc21)OC(C)C(=O)O
InChIInChI=1S/C33H40N2O4/c1-10-28(39-24(6)32(37)38)17-20(2)19-35-23(5)21(3)29-18-26(13-16-30(29)35)31(36)34-22(4)25-11-14-27(15-12-25)33(7,8)9/h10-18,22,24H,1-2,19H2,3-9H3,(H,34,36)(H,37,38)
InChIKeyYRFRWXUZHNCYOI-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.16
Rot. Bonds10

About 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid

2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid (PubChem CID 123624687) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid.

Molecular Properties

Compound Name2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid
PubChem CID123624687
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid
SMILESC=CC(=CC(=C)Cn1c(C)c(C)c2cc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)ccc21)OC(C)C(=O)O
InChIInChI=1S/C33H40N2O4/c1-10-28(39-24(6)32(37)38)17-20(2)19-35-23(5)21(3)29-18-26(13-16-30(29)35)31(36)34-22(4)25-11-14-27(15-12-25)33(7,8)9/h10-18,22,24H,1-2,19H2,3-9H3,(H,34,36)(H,37,38)
InChIKeyYRFRWXUZHNCYOI-UHFFFAOYSA-N
XLogP7.16
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]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

(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 78002010
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
CID 71075177
1-[[5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorophenyl]methyl]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 71075599
ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate
CID 89285676
2-[3-[[5-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
CID 71075698
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen
CID 144948531
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074987
2-[2-chloro-3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075311

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid?
The IUPAC name of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid (CID 123624687) is 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid.
What is the SMILES notation for 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid?
The canonical SMILES for 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid is C=CC(=CC(=C)Cn1c(C)c(C)c2cc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)ccc21)OC(C)C(=O)O.
What is the InChIKey of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid?
The InChIKey is YRFRWXUZHNCYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-10-28(39-24(6)32(37)38)17-20(2)19-35-23(5)21(3)29-18-26(13-16-30(29)35)31(36)34-22(4)25-11-14-27(15-12-25)33(7,8)9/h10-18,22,24H,1-2,19H2,3-9H3,(H,34,36)(H,37,38).
What are the key properties of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid?
2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid has a molecular weight of 528.69 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid is sourced from PubChem (CID 123624687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).