3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid

C26H30N2O4 — CID 58923491

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
SMILESCOc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1
InChIInChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)12-13-21(22)24(17-8-5-4-6-9-17)25(28)18-10-7-11-20(14-18)32-3/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H,30,31)
InChIKeyOZFTWHILFKEQED-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.15
Rot. Bonds6

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid (PubChem CID 58923491) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
PubChem CID58923491
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
SMILESCOc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1
InChIInChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)12-13-21(22)24(17-8-5-4-6-9-17)25(28)18-10-7-11-20(14-18)32-3/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H,30,31)
InChIKeyOZFTWHILFKEQED-UHFFFAOYSA-N
XLogP5.15
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
CID 46233036
3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 142999593
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69441952
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69441984
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
3-cyclopentyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-phenylindole-6-carboxylic acid
CID 11156284

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid (CID 58923491) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid is COc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid?
The InChIKey is OZFTWHILFKEQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)12-13-21(22)24(17-8-5-4-6-9-17)25(28)18-10-7-11-20(14-18)32-3/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H,30,31).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 58923491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).