N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C31H35N5O3 — CID 135956119

IUPACN-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)/N=N/c2c(O)n(CN3CCCC[C@H]3c3cccnc3)c3ccccc23)c1
InChIInChI=1S/C31H35N5O3/c1-21(2)24-14-13-22(3)17-28(24)39-19-29(37)33-34-30-25-10-4-5-12-27(25)36(31(30)38)20-35-16-7-6-11-26(35)23-9-8-15-32-18-23/h4-5,8-10,12-15,17-18,21,26,38H,6-7,11,16,19-20H2,1-3H3/b34-33+/t26-/m0/s1
InChIKeyLVHBNMSECDOQJI-PMJOTMIOSA-N
MW525.65 g/mol
LogP7.05
Rot. Bonds8

About N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 135956119) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID135956119
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC NameN-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)/N=N/c2c(O)n(CN3CCCC[C@H]3c3cccnc3)c3ccccc23)c1
InChIInChI=1S/C31H35N5O3/c1-21(2)24-14-13-22(3)17-28(24)39-19-29(37)33-34-30-25-10-4-5-12-27(25)36(31(30)38)20-35-16-7-6-11-26(35)23-9-8-15-32-18-23/h4-5,8-10,12-15,17-18,21,26,38H,6-7,11,16,19-20H2,1-3H3/b34-33+/t26-/m0/s1
InChIKeyLVHBNMSECDOQJI-PMJOTMIOSA-N
XLogP7.05
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 135652608
2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide
CID 23878242
N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide
CID 135956121
N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]imino-4-chlorobenzamide
CID 4921767
N-[5-bromo-2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminofuran-2-carboxamide
CID 3706513
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2131419
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 135957357
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940
(2S)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propan-2-ol
CID 6540981
N-[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]imino-2-(4-methyl-2-nitrophenoxy)acetamide
CID 3733593
2-(2-chlorophenoxy)-N-(1-ethyl-2-hydroxyindol-3-yl)iminoacetamide
CID 135674715
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726406

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 135956119) is N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)/N=N/c2c(O)n(CN3CCCC[C@H]3c3cccnc3)c3ccccc23)c1.
What is the InChIKey of N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is LVHBNMSECDOQJI-PMJOTMIOSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-21(2)24-14-13-22(3)17-28(24)39-19-29(37)33-34-30-25-10-4-5-12-27(25)36(31(30)38)20-35-16-7-6-11-26(35)23-9-8-15-32-18-23/h4-5,8-10,12-15,17-18,21,26,38H,6-7,11,16,19-20H2,1-3H3/b34-33+/t26-/m0/s1.
What are the key properties of N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 525.65 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 135956119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).