1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid

C27H34N2O4 — CID 122458398

IUPAC1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid
SMILESCOc1ccc(COCC2CC(C(C)n3c(C)c(C(=O)O)c4ccccc43)CCN2C)cc1
InChIInChI=1S/C27H34N2O4/c1-18(29-19(2)26(27(30)31)24-7-5-6-8-25(24)29)21-13-14-28(3)22(15-21)17-33-16-20-9-11-23(32-4)12-10-20/h5-12,18,21-22H,13-17H2,1-4H3,(H,30,31)
InChIKeyXOBQETSJRSEUAX-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.14
Rot. Bonds8

About 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid

1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid (PubChem CID 122458398) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid
PubChem CID122458398
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid
SMILESCOc1ccc(COCC2CC(C(C)n3c(C)c(C(=O)O)c4ccccc43)CCN2C)cc1
InChIInChI=1S/C27H34N2O4/c1-18(29-19(2)26(27(30)31)24-7-5-6-8-25(24)29)21-13-14-28(3)22(15-21)17-33-16-20-9-11-23(32-4)12-10-20/h5-12,18,21-22H,13-17H2,1-4H3,(H,30,31)
InChIKeyXOBQETSJRSEUAX-UHFFFAOYSA-N
XLogP5.14
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-methoxyphenyl)methoxymethyl]-1-methylpyrrolidine
CID 143472093
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
2-[3-[1-[1-[1-acetyl-2-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one
CID 147920122
methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156562021
1-[1-[1-(2,2-difluoroethyl)-2-ethylpiperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 122491251
3-[3-[1-[(1R)-1-cyclohexylethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 161395557
1-[(1S)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 118364351
1-[1-(1-cyclopropylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 123861247
2-(1,2-dimethylindol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 7087278
N-[(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide
CID 163639413
(4-methoxyphenyl)-[2-methyl-1-[(4-methylthiomorpholin-3-yl)methyl]indol-3-yl]methanone;hydrochloride
CID 18968777
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95308982

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid?
The IUPAC name of 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid (CID 122458398) is 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid?
The canonical SMILES for 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid is COc1ccc(COCC2CC(C(C)n3c(C)c(C(=O)O)c4ccccc43)CCN2C)cc1.
What is the InChIKey of 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid?
The InChIKey is XOBQETSJRSEUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-18(29-19(2)26(27(30)31)24-7-5-6-8-25(24)29)21-13-14-28(3)22(15-21)17-33-16-20-9-11-23(32-4)12-10-20/h5-12,18,21-22H,13-17H2,1-4H3,(H,30,31).
What are the key properties of 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid?
1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(4-methoxyphenyl)methoxymethyl]-1-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 122458398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).