(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid

C25H31N3O4 — CID 69459155

IUPAC(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
SMILESO=C(O)[C@@H](Oc1cccc2c(CCNC[C@@H](O)c3cccnc3)c[nH]c12)C1CCCCC1
InChIInChI=1S/C25H31N3O4/c29-21(19-8-5-12-26-14-19)16-27-13-11-18-15-28-23-20(18)9-4-10-22(23)32-24(25(30)31)17-6-2-1-3-7-17/h4-5,8-10,12,14-15,17,21,24,27-29H,1-3,6-7,11,13,16H2,(H,30,31)/t21-,24+/m1/s1
InChIKeyABKNRKJRUJOPTH-QPPBQGQZSA-N
MW437.54 g/mol
LogP3.84
Rot. Bonds10

About (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid

(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid (PubChem CID 69459155) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
PubChem CID69459155
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
SMILESO=C(O)[C@@H](Oc1cccc2c(CCNC[C@@H](O)c3cccnc3)c[nH]c12)C1CCCCC1
InChIInChI=1S/C25H31N3O4/c29-21(19-8-5-12-26-14-19)16-27-13-11-18-15-28-23-20(18)9-4-10-22(23)32-24(25(30)31)17-6-2-1-3-7-17/h4-5,8-10,12,14-15,17,21,24,27-29H,1-3,6-7,11,13,16H2,(H,30,31)/t21-,24+/m1/s1
InChIKeyABKNRKJRUJOPTH-QPPBQGQZSA-N
XLogP3.84
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid (CID 69459155) is (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid is O=C(O)[C@@H](Oc1cccc2c(CCNC[C@@H](O)c3cccnc3)c[nH]c12)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
The InChIKey is ABKNRKJRUJOPTH-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H31N3O4/c29-21(19-8-5-12-26-14-19)16-27-13-11-18-15-28-23-20(18)9-4-10-22(23)32-24(25(30)31)17-6-2-1-3-7-17/h4-5,8-10,12,14-15,17,21,24,27-29H,1-3,6-7,11,13,16H2,(H,30,31)/t21-,24+/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid is sourced from PubChem (CID 69459155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).