(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone

C29H38N4O4 — CID 69457845

IUPAC(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone
SMILESO=C([C@@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C1CCCCC1)N1CCOCC1
InChIInChI=1S/C29H38N4O4/c34-25(23-8-5-12-30-18-23)20-31-13-11-22-19-32-27-24(22)9-4-10-26(27)37-28(21-6-2-1-3-7-21)29(35)33-14-16-36-17-15-33/h4-5,8-10,12,18-19,21,25,28,31-32,34H,1-3,6-7,11,13-17,20H2/t25-,28-/m0/s1
InChIKeyLFORNGPAQISBCB-LSYYVWMOSA-N
MW506.65 g/mol
LogP3.62
Rot. Bonds10

About (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone

(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone (PubChem CID 69457845) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone
PubChem CID69457845
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone
SMILESO=C([C@@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C1CCCCC1)N1CCOCC1
InChIInChI=1S/C29H38N4O4/c34-25(23-8-5-12-30-18-23)20-31-13-11-22-19-32-27-24(22)9-4-10-26(27)37-28(21-6-2-1-3-7-21)29(35)33-14-16-36-17-15-33/h4-5,8-10,12,18-19,21,25,28,31-32,34H,1-3,6-7,11,13-17,20H2/t25-,28-/m0/s1
InChIKeyLFORNGPAQISBCB-LSYYVWMOSA-N
XLogP3.62
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 69459155
(2R)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylpropan-1-one
CID 69459962
(2R)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylpropan-1-one
CID 69459074
(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid
CID 25207721
ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate
CID 11495574
ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate
CID 69458434
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 74250862
2-[[3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 143264400
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261523
(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid
CID 69458126
(2S)-2-morpholin-4-yl-1-(1,4-oxazepan-4-yl)-2-pyridin-3-ylethanone
CID 97203647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone (CID 69457845) is (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone is O=C([C@@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C1CCCCC1)N1CCOCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone?
The InChIKey is LFORNGPAQISBCB-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H38N4O4/c34-25(23-8-5-12-30-18-23)20-31-13-11-22-19-32-27-24(22)9-4-10-26(27)37-28(21-6-2-1-3-7-21)29(35)33-14-16-36-17-15-33/h4-5,8-10,12,18-19,21,25,28,31-32,34H,1-3,6-7,11,13-17,20H2/t25-,28-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone?
(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone has a molecular weight of 506.65 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 69457845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).