3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

C91H94N8O8 — CID 157230915

IUPAC3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.CN(C)Cc1ccc(-c2cc3c(-c4cccc(C#N)c4)cccc3[nH]2)cc1.COC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H33N3O3.C29H28N2O3.C24H21N3.C6H12O2/c33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23;1-27(2)16-17-9-11-19(12-10-17)24-14-22-21(7-4-8-23(22)26-24)20-6-3-5-18(13-20)15-25;1-7-6-2-4-8-5-3-6/h3-11,20-21,27,34H,1-2,12-19H2;3-11,16-17,23,31-32H,12-15H2,1-2H3;3-14,26H,16H2,1-2H3;6H,2-5H2,1H3
InChIKeyAUBXKBBPDNZFDH-UHFFFAOYSA-N
MW1427.80 g/mol
LogP18.81
Rot. Bonds18

About 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (PubChem CID 157230915) has the molecular formula C91H94N8O8 and a molecular weight of 1427.80 g/mol. Its IUPAC name is 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
PubChem CID157230915
Molecular FormulaC91H94N8O8
Molecular Weight1427.80 g/mol
Exact Mass1426.72
IUPAC Name3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.CN(C)Cc1ccc(-c2cc3c(-c4cccc(C#N)c4)cccc3[nH]2)cc1.COC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H33N3O3.C29H28N2O3.C24H21N3.C6H12O2/c33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23;1-27(2)16-17-9-11-19(12-10-17)24-14-22-21(7-4-8-23(22)26-24)20-6-3-5-18(13-20)15-25;1-7-6-2-4-8-5-3-6/h3-11,20-21,27,34H,1-2,12-19H2;3-11,16-17,23,31-32H,12-15H2,1-2H3;3-14,26H,16H2,1-2H3;6H,2-5H2,1H3
InChIKeyAUBXKBBPDNZFDH-UHFFFAOYSA-N
XLogP18.81
TPSA210.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.80
LogP ≤ 518.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The IUPAC name of 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (CID 157230915) is 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.CN(C)Cc1ccc(-c2cc3c(-c4cccc(C#N)c4)cccc3[nH]2)cc1.COC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The InChIKey is AUBXKBBPDNZFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3.C29H28N2O3.C24H21N3.C6H12O2/c33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23;1-27(2)16-17-9-11-19(12-10-17)24-14-22-21(7-4-8-23(22)26-24)20-6-3-5-18(13-20)15-25;1-7-6-2-4-8-5-3-6/h3-11,20-21,27,34H,1-2,12-19H2;3-11,16-17,23,31-32H,12-15H2,1-2H3;3-14,26H,16H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile has a molecular weight of 1427.80 g/mol, XLogP of 18.81, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 157230915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).