5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C33H31N5O3 — CID 118551809

IUPAC5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1
InChIInChI=1S/C33H31N5O3/c34-13-10-33(39)38-16-14-37(15-17-38)26-7-4-23(5-8-26)31-21-29-28(2-1-3-30(29)36-31)24-6-9-32(25(20-24)22-35)41-27-11-18-40-19-12-27/h1-9,20-21,27,36H,10-12,14-19H2
InChIKeyMZJGTMGIYKZXSE-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.49
Rot. Bonds6

About 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551809) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551809
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1
InChIInChI=1S/C33H31N5O3/c34-13-10-33(39)38-16-14-37(15-17-38)26-7-4-23(5-8-26)31-21-29-28(2-1-3-30(29)36-31)24-6-9-32(25(20-24)22-35)41-27-11-18-40-19-12-27/h1-9,20-21,27,36H,10-12,14-19H2
InChIKeyMZJGTMGIYKZXSE-UHFFFAOYSA-N
XLogP5.49
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
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

3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11774334
1-[1-(4-Ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL]-3-phenylpropan-1-one
CID 16031118
Ethyl 6-cyano-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 68164245
4-[2-Oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethoxy]benzonitrile
CID 17517004
(1R)-1-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7082873
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54426395
(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 66993618
(4-Fluorophenyl) 6-cyano-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 68164247
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-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552165

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551809) is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MZJGTMGIYKZXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c34-13-10-33(39)38-16-14-37(15-17-38)26-7-4-23(5-8-26)31-21-29-28(2-1-3-30(29)36-31)24-6-9-32(25(20-24)22-35)41-27-11-18-40-19-12-27/h1-9,20-21,27,36H,10-12,14-19H2.
What are the key properties of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 545.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).