1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile

C27H27Cl2N3O2 — CID 160900415

IUPAC1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
SMILESC=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C#N)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C27H27Cl2N3O2/c1-16-10-20(13-30)12-22-17(2)14-32(26(16)22)15-23-24(28)5-4-21(25(23)29)27(34)31-8-6-19(7-9-31)11-18(3)33/h4-5,10,12,14,19,33H,3,6-9,11,15H2,1-2H3
InChIKeyBSTKORSPLXKVQJ-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.80
Rot. Bonds5

About 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile

1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile (PubChem CID 160900415) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile.

Molecular Properties

Compound Name1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
PubChem CID160900415
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
SMILESC=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C#N)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C27H27Cl2N3O2/c1-16-10-20(13-30)12-22-17(2)14-32(26(16)22)15-23-24(28)5-4-21(25(23)29)27(34)31-8-6-19(7-9-31)11-18(3)33/h4-5,10,12,14,19,33H,3,6-9,11,15H2,1-2H3
InChIKeyBSTKORSPLXKVQJ-UHFFFAOYSA-N
XLogP6.80
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625
2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid
CID 146471891
2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid
CID 146494285
methyl 2-[1-[1-[2,4-dichloro-3-[(5-cyano-1,4-dimethylindol-2-yl)methyl]phenyl]ethenyl]piperidin-4-yl]acetate
CID 145206598
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
CID 146950862
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-[6-(2-hydroxyprop-2-enyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 160979593
4-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethoxy)indol-1-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 160979594
2-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]azetidin-3-yl]acetic acid
CID 163759104
2-[[2,6-dichloro-3-(4-ethylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-methylbutan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159248405
2-[1-[2,4-dichloro-3-[[6-[difluoro(iodo)methoxy]-1,4-dimethylindol-3-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
CID 146493865

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?
The IUPAC name of 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile (CID 160900415) is 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile.
What is the SMILES notation for 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?
The canonical SMILES for 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile is C=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C#N)cc(C)c43)c2Cl)CC1.
What is the InChIKey of 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?
The InChIKey is BSTKORSPLXKVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-16-10-20(13-30)12-22-17(2)14-32(26(16)22)15-23-24(28)5-4-21(25(23)29)27(34)31-8-6-19(7-9-31)11-18(3)33/h4-5,10,12,14,19,33H,3,6-9,11,15H2,1-2H3.
What are the key properties of 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile?
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile has a molecular weight of 496.44 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile is sourced from PubChem (CID 160900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).