2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile

C32H33N5O3 — CID 118551925

IUPAC2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CN)CC1
InChIInChI=1S/C32H33N5O3/c33-20-24-18-23(6-9-31(24)40-26-10-12-37(13-11-26)32(38)21-34)27-2-1-3-29-28(27)19-30(35-29)22-4-7-25(8-5-22)36-14-16-39-17-15-36/h1-9,18-19,26,35H,10-17,21,34H2
InChIKeyWOQDCFDYXARCGJ-UHFFFAOYSA-N
MW535.65 g/mol
LogP4.54
Rot. Bonds6

About 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile

2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551925) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118551925
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CN)CC1
InChIInChI=1S/C32H33N5O3/c33-20-24-18-23(6-9-31(24)40-26-10-12-37(13-11-26)32(38)21-34)27-2-1-3-29-28(27)19-30(35-29)22-4-7-25(8-5-22)36-14-16-39-17-15-36/h1-9,18-19,26,35H,10-17,21,34H2
InChIKeyWOQDCFDYXARCGJ-UHFFFAOYSA-N
XLogP4.54
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-[2-Oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethoxy]benzonitrile
CID 17517004
1-[1-(Phenoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46227688
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 53788898
(4-Fluorophenyl) 6-amino-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90994648
5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551819
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551839
2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118551903
5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552170
5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552171
4-amino-N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 129185749
N-[3-[5-[[4-[(2-cyanophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
CID 129201402
(4-Fluorophenyl) 6-methyl-1-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 144098927

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551925) is 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CN)CC1.
What is the InChIKey of 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is WOQDCFDYXARCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c33-20-24-18-23(6-9-31(24)40-26-10-12-37(13-11-26)32(38)21-34)27-2-1-3-29-28(27)19-30(35-29)22-4-7-25(8-5-22)36-14-16-39-17-15-36/h1-9,18-19,26,35H,10-17,21,34H2.
What are the key properties of 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 535.65 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).