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

C30H30FNO4 — CID 10163279

IUPAC5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CCOCC4CC4)cc23)cc1
InChIInChI=1S/C30H30FNO4/c1-2-36-25-12-8-23(9-13-25)28-26-17-20(15-16-35-19-22-3-4-22)7-14-27(26)32(29(28)30(33)34)18-21-5-10-24(31)11-6-21/h5-14,17,22H,2-4,15-16,18-19H2,1H3,(H,33,34)
InChIKeyKVYPNBVHOVRJNS-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.56
Rot. Bonds11

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

5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 10163279) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID10163279
Molecular FormulaC30H30FNO4
Molecular Weight487.57 g/mol
Exact Mass487.22
IUPAC Name5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CCOCC4CC4)cc23)cc1
InChIInChI=1S/C30H30FNO4/c1-2-36-25-12-8-23(9-13-25)28-26-17-20(15-16-35-19-22-3-4-22)7-14-27(26)32(29(28)30(33)34)18-21-5-10-24(31)11-6-21/h5-14,17,22H,2-4,15-16,18-19H2,1H3,(H,33,34)
InChIKeyKVYPNBVHOVRJNS-UHFFFAOYSA-N
XLogP6.56
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-(cyclopropylmethoxy)ethyl]-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

5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 25173543
5-[1-[Ethyl-(4-methoxyphenyl)carbamoyl]piperidine-4-carbonyl]-1-methylindole-2-carboxylic acid
CID 146627093
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183682
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,5-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183689
3-{[(4-Ethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 10163279) is 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CCOCC4CC4)cc23)cc1.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is KVYPNBVHOVRJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-2-36-25-12-8-23(9-13-25)28-26-17-20(15-16-35-19-22-3-4-22)7-14-27(26)32(29(28)30(33)34)18-21-5-10-24(31)11-6-21/h5-14,17,22H,2-4,15-16,18-19H2,1H3,(H,33,34).
What are the key properties of 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 487.57 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10163279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).