(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol

C27H34N6O — CID 10837591

IUPAC(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol
SMILESOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H34N6O/c34-18-27(22-5-2-1-3-6-22)31-24-10-13-32(14-11-24)12-4-7-23-16-29-26-9-8-21(15-25(23)26)17-33-20-28-19-30-33/h1-3,5-6,8-9,15-16,19-20,24,27,29,31,34H,4,7,10-14,17-18H2/t27-/m0/s1
InChIKeyJCDNSQAJVDJBNH-MHZLTWQESA-N
MW458.61 g/mol
LogP3.53
Rot. Bonds10

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

(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol (PubChem CID 10837591) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol
PubChem CID10837591
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol
SMILESOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H34N6O/c34-18-27(22-5-2-1-3-6-22)31-24-10-13-32(14-11-24)12-4-7-23-16-29-26-9-8-21(15-25(23)26)17-33-20-28-19-30-33/h1-3,5-6,8-9,15-16,19-20,24,27,29,31,34H,4,7,10-14,17-18H2/t27-/m0/s1
InChIKeyJCDNSQAJVDJBNH-MHZLTWQESA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol?
The IUPAC name of (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol (CID 10837591) is (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol.
What is the SMILES notation for (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol?
The canonical SMILES for (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol is OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol?
The InChIKey is JCDNSQAJVDJBNH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34N6O/c34-18-27(22-5-2-1-3-6-22)31-24-10-13-32(14-11-24)12-4-7-23-16-29-26-9-8-21(15-25(23)26)17-33-20-28-19-30-33/h1-3,5-6,8-9,15-16,19-20,24,27,29,31,34H,4,7,10-14,17-18H2/t27-/m0/s1.
What are the key properties of (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol?
(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol has a molecular weight of 458.61 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]ethanol is sourced from PubChem (CID 10837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).