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

C21H21N7O4S — CID 87231910

IUPAC3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCn1ccc(NC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)n1
InChIInChI=1S/C21H21N7O4S/c1-28-8-6-16(27-28)25-19(30)15-10-33-21(24-15)26-18(29)11-4-5-14-13(9-11)12(3-2-7-22)17(23-14)20(31)32/h4-6,8-10,23H,2-3,7,22H2,1H3,(H,31,32)(H,24,26,29)(H,25,27,30)
InChIKeySZCFJVJMSMHKOH-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.45
Rot. Bonds8

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

3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231910) has the molecular formula C21H21N7O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231910
Molecular FormulaC21H21N7O4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Name3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCn1ccc(NC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)n1
InChIInChI=1S/C21H21N7O4S/c1-28-8-6-16(27-28)25-19(30)15-10-33-21(24-15)26-18(29)11-4-5-14-13(9-11)12(3-2-7-22)17(23-14)20(31)32/h4-6,8-10,23H,2-3,7,22H2,1H3,(H,31,32)(H,24,26,29)(H,25,27,30)
InChIKeySZCFJVJMSMHKOH-UHFFFAOYSA-N
XLogP2.45
TPSA168.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231910) is 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is Cn1ccc(NC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)n1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is SZCFJVJMSMHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4S/c1-28-8-6-16(27-28)25-19(30)15-10-33-21(24-15)26-18(29)11-4-5-14-13(9-11)12(3-2-7-22)17(23-14)20(31)32/h4-6,8-10,23H,2-3,7,22H2,1H3,(H,31,32)(H,24,26,29)(H,25,27,30).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 467.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).