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

C24H25NO2Y-2 — CID 59142823

IUPAC3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
SMILES[CH2-]Cn1c(-c2ccccc2[CH2-])c(C2CCCCC2)c2ccc(C(=O)O)cc21.[Y]
InChIInChI=1S/C24H25NO2.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;/h7-9,12-15,17H,1-6,10-11H2,(H,26,27);/q-2;
InChIKeyQFVKPQVZSMKJLC-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.07
Rot. Bonds4

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

3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium (PubChem CID 59142823) has the molecular formula C24H25NO2Y-2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium.

Molecular Properties

Compound Name3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
PubChem CID59142823
Molecular FormulaC24H25NO2Y-2
Molecular Weight448.38 g/mol
Exact Mass448.10
IUPAC Name3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
SMILES[CH2-]Cn1c(-c2ccccc2[CH2-])c(C2CCCCC2)c2ccc(C(=O)O)cc21.[Y]
InChIInChI=1S/C24H25NO2.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;/h7-9,12-15,17H,1-6,10-11H2,(H,26,27);/q-2;
InChIKeyQFVKPQVZSMKJLC-UHFFFAOYSA-N
XLogP6.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.07
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;ethane;yttrium
CID 161282807
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232750
3-cyclohexyl-2-(furan-3-yl)-1-(2-hydroxyethyl)indole-6-carboxylic acid
CID 46232833
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
(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
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium?
The IUPAC name of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium (CID 59142823) is 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium.
What is the SMILES notation for 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium?
The canonical SMILES for 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium is [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;yttrium?
The InChIKey is QFVKPQVZSMKJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2.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;/h7-9,12-15,17H,1-6,10-11H2,(H,26,27);/q-2;.
What are the key properties of 3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium?
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium has a molecular weight of 448.38 g/mol, XLogP of 6.07, 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;yttrium is sourced from PubChem (CID 59142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).