(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid

C23H29N3O4 — CID 69458126

IUPAC(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid
SMILESCC[C@](C)(Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccnc3)c[nH]c12)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-4-23(3,22(28)29)30-20-9-5-8-18-17(13-26-21(18)20)11-15(2)25-14-19(27)16-7-6-10-24-12-16/h5-10,12-13,15,19,25-27H,4,11,14H2,1-3H3,(H,28,29)/t15-,19+,23+/m1/s1
InChIKeySTLPMAFOHZERAH-VVWXKSFDSA-N
MW411.50 g/mol
LogP3.45
Rot. Bonds10

About (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid

(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid (PubChem CID 69458126) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid
PubChem CID69458126
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid
SMILESCC[C@](C)(Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccnc3)c[nH]c12)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-4-23(3,22(28)29)30-20-9-5-8-18-17(13-26-21(18)20)11-15(2)25-14-19(27)16-7-6-10-24-12-16/h5-10,12-13,15,19,25-27H,4,11,14H2,1-3H3,(H,28,29)/t15-,19+,23+/m1/s1
InChIKeySTLPMAFOHZERAH-VVWXKSFDSA-N
XLogP3.45
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid (CID 69458126) is (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid is CC[C@](C)(Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccnc3)c[nH]c12)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid?
The InChIKey is STLPMAFOHZERAH-VVWXKSFDSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-23(3,22(28)29)30-20-9-5-8-18-17(13-26-21(18)20)11-15(2)25-14-19(27)16-7-6-10-24-12-16/h5-10,12-13,15,19,25-27H,4,11,14H2,1-3H3,(H,28,29)/t15-,19+,23+/m1/s1.
What are the key properties of (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid?
(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid is sourced from PubChem (CID 69458126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).