3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid

C26H28N2O3 — CID 58923486

IUPAC3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
SMILESC=CCNC(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C26H28N2O3/c1-2-15-27-23(29)17-28-22-16-20(26(30)31)13-14-21(22)24(18-9-5-3-6-10-18)25(28)19-11-7-4-8-12-19/h2,4,7-8,11-14,16,18H,1,3,5-6,9-10,15,17H2,(H,27,29)(H,30,31)
InChIKeyGSSUZVIFXLUXJD-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.36
Rot. Bonds7

About 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 58923486) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
PubChem CID58923486
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
SMILESC=CCNC(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C26H28N2O3/c1-2-15-27-23(29)17-28-22-16-20(26(30)31)13-14-21(22)24(18-9-5-3-6-10-18)25(28)19-11-7-4-8-12-19/h2,4,7-8,11-14,16,18H,1,3,5-6,9-10,15,17H2,(H,27,29)(H,30,31)
InChIKeyGSSUZVIFXLUXJD-UHFFFAOYSA-N
XLogP5.36
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
3-cyclopentyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-phenylindole-6-carboxylic acid
CID 11156284
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
(2,2,2-trifluoroacetyl) 3-cyclohexyl-1-[2-[(1-methylpiperidin-3-yl)methylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
CID 87835895
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
N-benzyl-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 58923431
1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 143824862
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
1-(2-amino-2-oxoethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232957
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid (CID 58923486) is 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid is C=CCNC(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is GSSUZVIFXLUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-15-27-23(29)17-28-22-16-20(26(30)31)13-14-21(22)24(18-9-5-3-6-10-18)25(28)19-11-7-4-8-12-19/h2,4,7-8,11-14,16,18H,1,3,5-6,9-10,15,17H2,(H,27,29)(H,30,31).
What are the key properties of 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 58923486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).