[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate

C17H12N2O3 — CID 70135708

IUPAC[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12
InChIInChI=1S/C17H12N2O3/c1-21-17(20)22-16-13-4-2-3-5-14(13)19-15(16)12-8-6-11(10-18)7-9-12/h2-9,19H,1H3
InChIKeyYLYNIGHUYWZYKE-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.85
Rot. Bonds2

About [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate

[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate (PubChem CID 70135708) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate
PubChem CID70135708
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12
InChIInChI=1S/C17H12N2O3/c1-21-17(20)22-16-13-4-2-3-5-14(13)19-15(16)12-8-6-11(10-18)7-9-12/h2-9,19H,1H3
InChIKeyYLYNIGHUYWZYKE-UHFFFAOYSA-N
XLogP3.85
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenyl-1H-indol-3-yl)benzonitrile
CID 12065987
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 122395916
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42888803
N-[(4-cyanophenyl)methylideneamino]-3-propan-2-yloxy-1H-indole-2-carboxamide
CID 70131737
methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
CID 45380928
3-methoxy-4-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethoxy]benzonitrile
CID 7757263
methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate
CID 15528443
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate?
The IUPAC name of [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate (CID 70135708) is [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate.
What is the SMILES notation for [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate?
The canonical SMILES for [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate is COC(=O)Oc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12.
What is the InChIKey of [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate?
The InChIKey is YLYNIGHUYWZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-21-17(20)22-16-13-4-2-3-5-14(13)19-15(16)12-8-6-11(10-18)7-9-12/h2-9,19H,1H3.
What are the key properties of [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate?
[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate has a molecular weight of 292.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate is sourced from PubChem (CID 70135708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).