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

C29H32N6O4S — CID 87231965

IUPAC3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)C1CCCN1c1ccccc1
InChIInChI=1S/C29H32N6O4S/c1-2-34(24-11-7-15-35(24)19-8-4-3-5-9-19)27(37)23-17-40-29(32-23)33-26(36)18-12-13-22-21(16-18)20(10-6-14-30)25(31-22)28(38)39/h3-5,8-9,12-13,16-17,24,31H,2,6-7,10-11,14-15,30H2,1H3,(H,38,39)(H,32,33,36)
InChIKeyYJGFIPVEDJYWJK-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.55
Rot. Bonds10

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

3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231965) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231965
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC Name3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)C1CCCN1c1ccccc1
InChIInChI=1S/C29H32N6O4S/c1-2-34(24-11-7-15-35(24)19-8-4-3-5-9-19)27(37)23-17-40-29(32-23)33-26(36)18-12-13-22-21(16-18)20(10-6-14-30)25(31-22)28(38)39/h3-5,8-9,12-13,16-17,24,31H,2,6-7,10-11,14-15,30H2,1H3,(H,38,39)(H,32,33,36)
InChIKeyYJGFIPVEDJYWJK-UHFFFAOYSA-N
XLogP4.55
TPSA144.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.55
H-Bond Donors ≤ 54
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-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231965) is 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CCN(C(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)C1CCCN1c1ccccc1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is YJGFIPVEDJYWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-2-34(24-11-7-15-35(24)19-8-4-3-5-9-19)27(37)23-17-40-29(32-23)33-26(36)18-12-13-22-21(16-18)20(10-6-14-30)25(31-22)28(38)39/h3-5,8-9,12-13,16-17,24,31H,2,6-7,10-11,14-15,30H2,1H3,(H,38,39)(H,32,33,36).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 560.68 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[ethyl-(1-phenylpyrrolidin-2-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).