3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C25H31N5O4S — CID 25006973

IUPAC3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC(NC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)C1CCCCC1
InChIInChI=1S/C25H31N5O4S/c1-14(15-6-3-2-4-7-15)27-23(32)20-13-35-25(29-20)30-22(31)16-9-10-19-18(12-16)17(8-5-11-26)21(28-19)24(33)34/h9-10,12-15,28H,2-8,11,26H2,1H3,(H,27,32)(H,33,34)(H,29,30,31)
InChIKeyAIGFLOLZUQCMSF-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.16
Rot. Bonds9

About 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 25006973) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID25006973
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC(NC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)C1CCCCC1
InChIInChI=1S/C25H31N5O4S/c1-14(15-6-3-2-4-7-15)27-23(32)20-13-35-25(29-20)30-22(31)16-9-10-19-18(12-16)17(8-5-11-26)21(28-19)24(33)34/h9-10,12-15,28H,2-8,11,26H2,1H3,(H,27,32)(H,33,34)(H,29,30,31)
InChIKeyAIGFLOLZUQCMSF-UHFFFAOYSA-N
XLogP4.16
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 25006973) is 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CC(NC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)C1CCCCC1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is AIGFLOLZUQCMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-14(15-6-3-2-4-7-15)27-23(32)20-13-35-25(29-20)30-22(31)16-9-10-19-18(12-16)17(8-5-11-26)21(28-19)24(33)34/h9-10,12-15,28H,2-8,11,26H2,1H3,(H,27,32)(H,33,34)(H,29,30,31).
What are the key properties of 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 497.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-(1-cyclohexylethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25006973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).