3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol

C27H34N6O — CID 70104878

IUPAC3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
SMILESOCC(Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C27H34N6O/c34-18-24(15-21-5-2-1-3-6-21)31-23-10-13-32(14-11-23)12-4-7-22-17-28-27-9-8-25(16-26(22)27)33-19-29-30-20-33/h1-3,5-6,8-9,16-17,19-20,23-24,28,31,34H,4,7,10-15,18H2
InChIKeyGDIIVCHUJPZCJM-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.34
Rot. Bonds10

About 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol

3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol (PubChem CID 70104878) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
PubChem CID70104878
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
SMILESOCC(Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C27H34N6O/c34-18-24(15-21-5-2-1-3-6-21)31-23-10-13-32(14-11-23)12-4-7-22-17-28-27-9-8-25(16-26(22)27)33-19-29-30-20-33/h1-3,5-6,8-9,16-17,19-20,23-24,28,31,34H,4,7,10-15,18H2
InChIKeyGDIIVCHUJPZCJM-UHFFFAOYSA-N
XLogP3.34
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol (CID 70104878) is 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol is OCC(Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol?
The InChIKey is GDIIVCHUJPZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c34-18-24(15-21-5-2-1-3-6-21)31-23-10-13-32(14-11-23)12-4-7-22-17-28-27-9-8-25(16-26(22)27)33-19-29-30-20-33/h1-3,5-6,8-9,16-17,19-20,23-24,28,31,34H,4,7,10-15,18H2.
What are the key properties of 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol?
3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol has a molecular weight of 458.61 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 70104878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).