3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol

C18H23Cl2N7O2 — CID 170795247

IUPAC3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol
SMILESOCCCNc1cc(Cl)c(Cl)c2c1c(C1CNNC1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C18H23Cl2N7O2/c19-13-6-14(21-2-1-4-28)16-12(11-7-22-23-8-11)9-27(18(16)17(13)20)15-10-26(3-5-29)25-24-15/h6,9-11,21-23,28-29H,1-5,7-8H2
InChIKeyDOZXUHIVKGMCHV-UHFFFAOYSA-N
MW440.34 g/mol
LogP1.51
Rot. Bonds8

About 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol

3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol (PubChem CID 170795247) has the molecular formula C18H23Cl2N7O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol
PubChem CID170795247
Molecular FormulaC18H23Cl2N7O2
Molecular Weight440.34 g/mol
Exact Mass439.13
IUPAC Name3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol
SMILESOCCCNc1cc(Cl)c(Cl)c2c1c(C1CNNC1)cn2-c1cn(CCO)nn1
InChIInChI=1S/C18H23Cl2N7O2/c19-13-6-14(21-2-1-4-28)16-12(11-7-22-23-8-11)9-27(18(16)17(13)20)15-10-26(3-5-29)25-24-15/h6,9-11,21-23,28-29H,1-5,7-8H2
InChIKeyDOZXUHIVKGMCHV-UHFFFAOYSA-N
XLogP1.51
TPSA112.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US20230391786, Example 172
CID 170795243
US20230391786, Example 173
CID 170795244
US20230391786, Example 218
CID 170795255
US20230391786, Example 34
CID 170427549
US20230391786, Example 138
CID 170795235
US20230391786, Example 140
CID 170795236
US20230391786, Example 166
CID 170795242
US20230391786, Example 199
CID 170795248
US20230391786, Example 200
CID 170795249
US20230391786, Example 201
CID 170795250
US20230391786, Example 212
CID 170795252
US20230391786, Example 213
CID 170795253

Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol (CID 170795247) is 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol is OCCCNc1cc(Cl)c(Cl)c2c1c(C1CNNC1)cn2-c1cn(CCO)nn1.
What is the InChIKey of 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol?
The InChIKey is DOZXUHIVKGMCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N7O2/c19-13-6-14(21-2-1-4-28)16-12(11-7-22-23-8-11)9-27(18(16)17(13)20)15-10-26(3-5-29)25-24-15/h6,9-11,21-23,28-29H,1-5,7-8H2.
What are the key properties of 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol?
3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol has a molecular weight of 440.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-pyrazolidin-4-ylindol-4-yl]amino]propan-1-ol is sourced from PubChem (CID 170795247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).