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

C21H24N4O4S — CID 58171997

IUPAC3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid
SMILESCCCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C21H24N4O4S/c1-2-3-6-17(26)16-11-30-21(24-16)25-19(27)12-7-8-15-14(10-12)13(5-4-9-22)18(23-15)20(28)29/h7-8,10-11,23H,2-6,9,22H2,1H3,(H,28,29)(H,24,25,27)
InChIKeyXVTOTMXHNYCSGE-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.84
Rot. Bonds10

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

3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 58171997) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID58171997
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid
SMILESCCCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C21H24N4O4S/c1-2-3-6-17(26)16-11-30-21(24-16)25-19(27)12-7-8-15-14(10-12)13(5-4-9-22)18(23-15)20(28)29/h7-8,10-11,23H,2-6,9,22H2,1H3,(H,28,29)(H,24,25,27)
InChIKeyXVTOTMXHNYCSGE-UHFFFAOYSA-N
XLogP3.84
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 15952435
N-methyl-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143529
N-(2-aminoethyl)-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143532
N-(2-amino-2-oxoethyl)-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143534
N-(2-hydroxyethyl)-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143536
2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-propyl-1,3-thiazole-4-carboxamide
CID 44143537
3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid
CID 162663444
1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid
CID 54162507
3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172027
3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172046
5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid
CID 70230031
3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231592

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid (CID 58171997) is 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid is CCCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.
What is the InChIKey of 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is XVTOTMXHNYCSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-2-3-6-17(26)16-11-30-21(24-16)25-19(27)12-7-8-15-14(10-12)13(5-4-9-22)18(23-15)20(28)29/h7-8,10-11,23H,2-6,9,22H2,1H3,(H,28,29)(H,24,25,27).
What are the key properties of 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[(4-pentanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58171997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).