5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

C28H27FN2O3 — CID 10298130

IUPAC5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(NCC4CC4)cc23)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-34-23-12-7-20(8-13-23)26-24-15-22(30-16-18-3-4-18)11-14-25(24)31(27(26)28(32)33)17-19-5-9-21(29)10-6-19/h5-15,18,30H,2-4,16-17H2,1H3,(H,32,33)
InChIKeyYTGQIEBNJOZHEG-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.41
Rot. Bonds9

About 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 10298130) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID10298130
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(NCC4CC4)cc23)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-34-23-12-7-20(8-13-23)26-24-15-22(30-16-18-3-4-18)11-14-25(24)31(27(26)28(32)33)17-19-5-9-21(29)10-6-19/h5-15,18,30H,2-4,16-17H2,1H3,(H,32,33)
InChIKeyYTGQIEBNJOZHEG-UHFFFAOYSA-N
XLogP6.41
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic 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-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
Chiglitazar
CID 71402018
3-{[(4-Ethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876
1-Methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
CID 5019869
3-{(E)-[(4-methoxybenzyl)imino]methyl}-1H-indole-2-carboxylic acid
CID 5086688
ethyl 1-[3-(dimethylamino)propyl]-5-methoxy-3-phenyl-1H-indole-2-carboxylate hydrochloride
CID 2882769
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640
1-Methyl-5-phenylmethoxyindole-2-carboxylic acid
CID 4777878
1-Benzo[1,2,5]thiadiazol-5-ylmethyl-3-(4-methoxy-phenyl)-5-propoxy-1H-indole-2-carboxylic acid
CID 10310877

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 10298130) is 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(NCC4CC4)cc23)cc1.
What is the InChIKey of 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is YTGQIEBNJOZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-34-23-12-7-20(8-13-23)26-24-15-22(30-16-18-3-4-18)11-14-25(24)31(27(26)28(32)33)17-19-5-9-21(29)10-6-19/h5-15,18,30H,2-4,16-17H2,1H3,(H,32,33).
What are the key properties of 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 458.53 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10298130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).