(2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol

C27H33N5O — CID 10836986

IUPAC(2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol
SMILESOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H33N5O/c33-19-27(21-5-2-1-3-6-21)30-23-10-14-31(15-11-23)13-4-7-22-18-29-26-9-8-24(17-25(22)26)32-16-12-28-20-32/h1-3,5-6,8-9,12,16-18,20,23,27,29-30,33H,4,7,10-11,13-15,19H2/t27-/m0/s1
InChIKeyZLFLXBCKFALASU-MHZLTWQESA-N
MW443.60 g/mol
LogP4.07
Rot. Bonds9

About (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol

(2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol (PubChem CID 10836986) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol
PubChem CID10836986
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name(2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol
SMILESOC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H33N5O/c33-19-27(21-5-2-1-3-6-21)30-23-10-14-31(15-11-23)13-4-7-22-18-29-26-9-8-24(17-25(22)26)32-16-12-28-20-32/h1-3,5-6,8-9,12,16-18,20,23,27,29-30,33H,4,7,10-11,13-15,19H2/t27-/m0/s1
InChIKeyZLFLXBCKFALASU-MHZLTWQESA-N
XLogP4.07
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol (CID 10836986) is (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol is OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1.
What is the InChIKey of (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol?
The InChIKey is ZLFLXBCKFALASU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N5O/c33-19-27(21-5-2-1-3-6-21)30-23-10-14-31(15-11-23)13-4-7-22-18-29-26-9-8-24(17-25(22)26)32-16-12-28-20-32/h1-3,5-6,8-9,12,16-18,20,23,27,29-30,33H,4,7,10-11,13-15,19H2/t27-/m0/s1.
What are the key properties of (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol?
(2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol has a molecular weight of 443.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[3-(5-imidazol-1-yl-1H-indol-3-yl)propyl]piperidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 10836986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).