3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium

C26H31NO2Y-2 — CID 161282807

IUPAC3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium
SMILESCC.[CH2-]Cn1c(-c2ccccc2[CH2-])c(C2CCCCC2)c2ccc(C(=O)O)cc21.[Y]
InChIInChI=1S/C24H25NO2.C2H6.Y/c1-3-25-21-15-18(24(26)27)13-14-20(21)22(17-10-5-4-6-11-17)23(25)19-12-8-7-9-16(19)2;1-2;/h7-9,12-15,17H,1-6,10-11H2,(H,26,27);1-2H3;/q-2;;
InChIKeyBRMYNPSTOMBDFN-UHFFFAOYSA-N
MW478.45 g/mol
LogP7.09
Rot. Bonds4

About 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium

3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium (PubChem CID 161282807) has the molecular formula C26H31NO2Y-2 and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium.

Molecular Properties

Compound Name3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium
PubChem CID161282807
Molecular FormulaC26H31NO2Y-2
Molecular Weight478.45 g/mol
Exact Mass478.14
IUPAC Name3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium
SMILESCC.[CH2-]Cn1c(-c2ccccc2[CH2-])c(C2CCCCC2)c2ccc(C(=O)O)cc21.[Y]
InChIInChI=1S/C24H25NO2.C2H6.Y/c1-3-25-21-15-18(24(26)27)13-14-20(21)22(17-10-5-4-6-11-17)23(25)19-12-8-7-9-16(19)2;1-2;/h7-9,12-15,17H,1-6,10-11H2,(H,26,27);1-2H3;/q-2;;
InChIKeyBRMYNPSTOMBDFN-UHFFFAOYSA-N
XLogP7.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
CID 59142823
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232750
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
3-cyclohexyl-2-(furan-3-yl)-1-(2-hydroxyethyl)indole-6-carboxylic acid
CID 46232833
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
13-cyclohexyl-6-ethylsulfonyl-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 91469893
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 59142815

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium?
The IUPAC name of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium (CID 161282807) is 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium.
What is the SMILES notation for 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium?
The canonical SMILES for 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium is CC.[CH2-]Cn1c(-c2ccccc2[CH2-])c(C2CCCCC2)c2ccc(C(=O)O)cc21.[Y].
What is the InChIKey of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium?
The InChIKey is BRMYNPSTOMBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2.C2H6.Y/c1-3-25-21-15-18(24(26)27)13-14-20(21)22(17-10-5-4-6-11-17)23(25)19-12-8-7-9-16(19)2;1-2;/h7-9,12-15,17H,1-6,10-11H2,(H,26,27);1-2H3;/q-2;;.
What are the key properties of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium?
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium has a molecular weight of 478.45 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium is sourced from PubChem (CID 161282807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).