ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate

C24H29N3O4 — CID 69458434

IUPACethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2cccc3c(CCNC[C@@H](O)c4cccnc4)c[nH]c23)CCC1
InChIInChI=1S/C24H29N3O4/c1-2-30-23(29)24(10-5-11-24)31-21-8-3-7-19-17(15-27-22(19)21)9-13-26-16-20(28)18-6-4-12-25-14-18/h3-4,6-8,12,14-15,20,26-28H,2,5,9-11,13,16H2,1H3/t20-/m1/s1
InChIKeyJSRRSQWUDUDMCJ-HXUWFJFHSA-N
MW423.51 g/mol
LogP3.29
Rot. Bonds10

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

ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate (PubChem CID 69458434) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate
PubChem CID69458434
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Oc2cccc3c(CCNC[C@@H](O)c4cccnc4)c[nH]c23)CCC1
InChIInChI=1S/C24H29N3O4/c1-2-30-23(29)24(10-5-11-24)31-21-8-3-7-19-17(15-27-22(19)21)9-13-26-16-20(28)18-6-4-12-25-14-18/h3-4,6-8,12,14-15,20,26-28H,2,5,9-11,13,16H2,1H3/t20-/m1/s1
InChIKeyJSRRSQWUDUDMCJ-HXUWFJFHSA-N
XLogP3.29
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate (CID 69458434) is ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate is CCOC(=O)C1(Oc2cccc3c(CCNC[C@@H](O)c4cccnc4)c[nH]c23)CCC1.
What is the InChIKey of ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate?
The InChIKey is JSRRSQWUDUDMCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-30-23(29)24(10-5-11-24)31-21-8-3-7-19-17(15-27-22(19)21)9-13-26-16-20(28)18-6-4-12-25-14-18/h3-4,6-8,12,14-15,20,26-28H,2,5,9-11,13,16H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate?
ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 69458434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).