ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride

C26H32ClN3O3S — CID 87872721

IUPACethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C(S)c2ccccn2)n(C2CC2)c2ccc(O)c(CN3CCCCC3)c12.Cl
InChIInChI=1S/C26H31N3O3S.ClH/c1-2-32-26(31)23-22-18(16-28-14-6-3-7-15-28)21(30)12-11-20(22)29(17-9-10-17)24(23)25(33)19-8-4-5-13-27-19;/h4-5,8,11-13,17,25,30,33H,2-3,6-7,9-10,14-16H2,1H3;1H
InChIKeyXHWBZSQVYWSTIM-UHFFFAOYSA-N
MW502.08 g/mol
LogP5.68
Rot. Bonds7

About ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride

ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride (PubChem CID 87872721) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride
PubChem CID87872721
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Nameethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C(S)c2ccccn2)n(C2CC2)c2ccc(O)c(CN3CCCCC3)c12.Cl
InChIInChI=1S/C26H31N3O3S.ClH/c1-2-32-26(31)23-22-18(16-28-14-6-3-7-15-28)21(30)12-11-20(22)29(17-9-10-17)24(23)25(33)19-8-4-5-13-27-19;/h4-5,8,11-13,17,25,30,33H,2-3,6-7,9-10,14-16H2,1H3;1H
InChIKeyXHWBZSQVYWSTIM-UHFFFAOYSA-N
XLogP5.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride (CID 87872721) is ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C(S)c2ccccn2)n(C2CC2)c2ccc(O)c(CN3CCCCC3)c12.Cl.
What is the InChIKey of ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride?
The InChIKey is XHWBZSQVYWSTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S.ClH/c1-2-32-26(31)23-22-18(16-28-14-6-3-7-15-28)21(30)12-11-20(22)29(17-9-10-17)24(23)25(33)19-8-4-5-13-27-19;/h4-5,8,11-13,17,25,30,33H,2-3,6-7,9-10,14-16H2,1H3;1H.
What are the key properties of ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride?
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride has a molecular weight of 502.08 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 87872721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).