5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C31H31N3O3 — CID 118551909

IUPAC5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H31N3O3/c32-20-25-18-23(7-8-31(25)37-26-9-13-35-14-10-26)27-5-2-6-29-28(27)19-30(33-29)24-4-1-3-22(17-24)21-34-11-15-36-16-12-34/h1-8,17-19,26,33H,9-16,21H2
InChIKeyHIMQJHZNUMVXOB-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.76
Rot. Bonds6

About 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551909) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551909
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C31H31N3O3/c32-20-25-18-23(7-8-31(25)37-26-9-13-35-14-10-26)27-5-2-6-29-28(27)19-30(33-29)24-4-1-3-22(17-24)21-34-11-15-36-16-12-34/h1-8,17-19,26,33H,9-16,21H2
InChIKeyHIMQJHZNUMVXOB-UHFFFAOYSA-N
XLogP5.76
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11774334
YM-75440
CID 11372147
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-(2-methoxyphenyl)-1H-indole
CID 11281707
2-[4-(3-Piperidinopropoxy]phenyl)-1H-indole
CID 22507782
2-(3-Phenoxy-propyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 22980542
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 24825721
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44511325
5-(4-(2-(4-(2-hydroxyethyl)piperazin-1-yl)ethoxy)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 44573874
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(4-(pyrrolidin-1-yl)piperidin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44573875
5-(4-(2-(2-(dimethylamino)ethylamino)ethoxy)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 44573902
4-(1H-indol-5-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44573905
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-morpholinoethoxy)phenyl)nicotinonitrile
CID 44574312

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551909) is 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HIMQJHZNUMVXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c32-20-25-18-23(7-8-31(25)37-26-9-13-35-14-10-26)27-5-2-6-29-28(27)19-30(33-29)24-4-1-3-22(17-24)21-34-11-15-36-16-12-34/h1-8,17-19,26,33H,9-16,21H2.
What are the key properties of 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 493.61 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).