2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid

C27H34N2O5 — CID 11340290

IUPAC2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C27H34N2O5/c1-3-33-16-15-29-19-24(22-6-4-5-7-25(22)29)20-10-12-28(13-11-20)14-17-34-26-18-21(32-2)8-9-23(26)27(30)31/h4-9,18-20H,3,10-17H2,1-2H3,(H,30,31)
InChIKeyAPMPCPAXNMGHPX-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.64
Rot. Bonds11

About 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid

2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (PubChem CID 11340290) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
PubChem CID11340290
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C27H34N2O5/c1-3-33-16-15-29-19-24(22-6-4-5-7-25(22)29)20-10-12-28(13-11-20)14-17-34-26-18-21(32-2)8-9-23(26)27(30)31/h4-9,18-20H,3,10-17H2,1-2H3,(H,30,31)
InChIKeyAPMPCPAXNMGHPX-UHFFFAOYSA-N
XLogP4.64
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

FXIa-IN-7
CID 146672980
4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid
CID 2771946
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
DN9H25S82Z
CID 16038980
1-(2-Hydroxy-4-(2-methylpropoxy)phenyl)-3-(2-pyridinyl)-1-propanone
CID 49869550
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 166632040
[4-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethoxy]-3-methylphenyl]-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-4-yl]methanone
CID 168277842
1-[2-(3-methoxyphenoxy)ethyl]-1H-indole-3-carbaldehyde
CID 882395
1-{1-[2-(3-Methoxy-phenoxy)-ethyl]-1H-indol-3-yl}-ethanone
CID 973989
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
The IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (CID 11340290) is 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
The InChIKey is APMPCPAXNMGHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-3-33-16-15-29-19-24(22-6-4-5-7-25(22)29)20-10-12-28(13-11-20)14-17-34-26-18-21(32-2)8-9-23(26)27(30)31/h4-9,18-20H,3,10-17H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid has a molecular weight of 466.58 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 11340290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).