N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

C26H40N2O3S — CID 54581157

IUPACN-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CS
InChIInChI=1S/C14H17NO3S.C12H23N/c1-8-3-4-11-10(5-8)6-12(14(17)18)15(11)13(16)9(2)7-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-5,9,12,19H,6-7H2,1-2H3,(H,17,18);11-13H,1-10H2
InChIKeyZVCRNGRDQTVNIK-UHFFFAOYSA-N
MW460.68 g/mol
LogP5.14
Rot. Bonds5

About N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid

N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 54581157) has the molecular formula C26H40N2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID54581157
Molecular FormulaC26H40N2O3S
Molecular Weight460.68 g/mol
Exact Mass460.28
IUPAC NameN-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CS
InChIInChI=1S/C14H17NO3S.C12H23N/c1-8-3-4-11-10(5-8)6-12(14(17)18)15(11)13(16)9(2)7-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-5,9,12,19H,6-7H2,1-2H3,(H,17,18);11-13H,1-10H2
InChIKeyZVCRNGRDQTVNIK-UHFFFAOYSA-N
XLogP5.14
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 54581157) is N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is C1CCC(NC2CCCCC2)CC1.Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CS.
What is the InChIKey of N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ZVCRNGRDQTVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S.C12H23N/c1-8-3-4-11-10(5-8)6-12(14(17)18)15(11)13(16)9(2)7-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-5,9,12,19H,6-7H2,1-2H3,(H,17,18);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 460.68 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 54581157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).