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

C25H38N2O3S — CID 12764235

IUPACN-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C13H15NO3S.C12H23N/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-5,8,11,18H,6-7H2,1H3,(H,16,17);11-13H,1-10H2
InChIKeyNAXFQMAMNJYMSS-UHFFFAOYSA-N
MW446.66 g/mol
LogP4.84
Rot. Bonds5

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

N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12764235) has the molecular formula C25H38N2O3S and a molecular weight of 446.66 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID12764235
Molecular FormulaC25H38N2O3S
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC NameN-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C13H15NO3S.C12H23N/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-5,8,11,18H,6-7H2,1H3,(H,16,17);11-13H,1-10H2
InChIKeyNAXFQMAMNJYMSS-UHFFFAOYSA-N
XLogP4.84
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indoline-2-carboxylic acid, (S)-
CID 2733920
Indoline-2-carboxylic acid, (R)-
CID 6928266
Indoline-2-carboxylic acid
CID 86074
Wy 44221
CID 132919
1-(3-(Benzoylthio)-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494323
1-(3-Mercapto-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494324
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 5351342
1-(2-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10198885
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid;N-cyclohexylcyclohexanamine
CID 12764228
(2S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764229
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764234
1-(3-Mercaptopropanoyl)-indoline-2-carboxylic acid
CID 12764244

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 12764235) is N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is C1CCC(NC2CCCCC2)CC1.CC(CS)C(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is NAXFQMAMNJYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S.C12H23N/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-5,8,11,18H,6-7H2,1H3,(H,16,17);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 446.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12764235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).