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

C28H36N6O4S — CID 25007341

IUPAC3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NC4CCN(C5CCCCC5)CC4)cs3)cc12
InChIInChI=1S/C28H36N6O4S/c29-12-4-7-20-21-15-17(8-9-22(21)31-24(20)27(37)38)25(35)33-28-32-23(16-39-28)26(36)30-18-10-13-34(14-11-18)19-5-2-1-3-6-19/h8-9,15-16,18-19,31H,1-7,10-14,29H2,(H,30,36)(H,37,38)(H,32,33,35)
InChIKeyDBRAZNQFLOOAFW-UHFFFAOYSA-N
MW552.70 g/mol
LogP3.99
Rot. Bonds9

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

3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 25007341) has the molecular formula C28H36N6O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID25007341
Molecular FormulaC28H36N6O4S
Molecular Weight552.70 g/mol
Exact Mass552.25
IUPAC Name3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NC4CCN(C5CCCCC5)CC4)cs3)cc12
InChIInChI=1S/C28H36N6O4S/c29-12-4-7-20-21-15-17(8-9-22(21)31-24(20)27(37)38)25(35)33-28-32-23(16-39-28)26(36)30-18-10-13-34(14-11-18)19-5-2-1-3-6-19/h8-9,15-16,18-19,31H,1-7,10-14,29H2,(H,30,36)(H,37,38)(H,32,33,35)
InChIKeyDBRAZNQFLOOAFW-UHFFFAOYSA-N
XLogP3.99
TPSA153.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.99
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-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 25007341) is 3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-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-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NC4CCN(C5CCCCC5)CC4)cs3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is DBRAZNQFLOOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4S/c29-12-4-7-20-21-15-17(8-9-22(21)31-24(20)27(37)38)25(35)33-28-32-23(16-39-28)26(36)30-18-10-13-34(14-11-18)19-5-2-1-3-6-19/h8-9,15-16,18-19,31H,1-7,10-14,29H2,(H,30,36)(H,37,38)(H,32,33,35).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 552.70 g/mol, XLogP of 3.99, 9 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-[(1-cyclohexylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25007341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).