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

C21H26N6O4S — CID 25007342

IUPAC3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCN(C)CCNC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C21H26N6O4S/c1-27(2)9-8-23-19(29)16-11-32-21(25-16)26-18(28)12-5-6-15-14(10-12)13(4-3-7-22)17(24-15)20(30)31/h5-6,10-11,24H,3-4,7-9,22H2,1-2H3,(H,23,29)(H,30,31)(H,25,26,28)
InChIKeyFQEPUUMAFUDBDT-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.76
Rot. Bonds10

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

3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 25007342) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID25007342
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCN(C)CCNC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C21H26N6O4S/c1-27(2)9-8-23-19(29)16-11-32-21(25-16)26-18(28)12-5-6-15-14(10-12)13(4-3-7-22)17(24-15)20(30)31/h5-6,10-11,24H,3-4,7-9,22H2,1-2H3,(H,23,29)(H,30,31)(H,25,26,28)
InChIKeyFQEPUUMAFUDBDT-UHFFFAOYSA-N
XLogP1.76
TPSA153.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 25007342) is 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CN(C)CCNC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is FQEPUUMAFUDBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-27(2)9-8-23-19(29)16-11-32-21(25-16)26-18(28)12-5-6-15-14(10-12)13(4-3-7-22)17(24-15)20(30)31/h5-6,10-11,24H,3-4,7-9,22H2,1-2H3,(H,23,29)(H,30,31)(H,25,26,28).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 1.76, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25007342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).