phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate

C24H16N2O5 — CID 118911731

IUPACphenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate
SMILESN#CCc1c(OC(=O)Oc2ccccc2)n(C(=O)Oc2ccccc2)c2ccccc12
InChIInChI=1S/C24H16N2O5/c25-16-15-20-19-13-7-8-14-21(19)26(23(27)29-17-9-3-1-4-10-17)22(20)31-24(28)30-18-11-5-2-6-12-18/h1-14H,15H2
InChIKeyBFNAJDONTLOERC-UHFFFAOYSA-N
MW412.40 g/mol
LogP5.33
Rot. Bonds4

About phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate

phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate (PubChem CID 118911731) has the molecular formula C24H16N2O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate
PubChem CID118911731
Molecular FormulaC24H16N2O5
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Namephenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate
SMILESN#CCc1c(OC(=O)Oc2ccccc2)n(C(=O)Oc2ccccc2)c2ccccc12
InChIInChI=1S/C24H16N2O5/c25-16-15-20-19-13-7-8-14-21(19)26(23(27)29-17-9-3-1-4-10-17)22(20)31-24(28)30-18-11-5-2-6-12-18/h1-14H,15H2
InChIKeyBFNAJDONTLOERC-UHFFFAOYSA-N
XLogP5.33
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

phenyl pyrido[3,4-b]indole-9-carboxylate
CID 86206232
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CID 177481572
ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate
CID 10970863
phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567480
methyl 3-(cyanomethyl)indole-1-carboxylate
CID 611773
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CID 67223885
phenyl 2-(9-oxoacridin-10-yl)acetate
CID 3113744
diphenyl carbonate;ethane;molecular iodine
CID 159087497
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethoxyethane
CID 67230205
diphenyl carbonate;phenyl acetate
CID 90936233
buta-1,3-diene;diphenyl carbonate
CID 87173366

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate?
The IUPAC name of phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate (CID 118911731) is phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate.
What is the SMILES notation for phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate?
The canonical SMILES for phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate is N#CCc1c(OC(=O)Oc2ccccc2)n(C(=O)Oc2ccccc2)c2ccccc12.
What is the InChIKey of phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate?
The InChIKey is BFNAJDONTLOERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5/c25-16-15-20-19-13-7-8-14-21(19)26(23(27)29-17-9-3-1-4-10-17)22(20)31-24(28)30-18-11-5-2-6-12-18/h1-14H,15H2.
What are the key properties of phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate?
phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(cyanomethyl)-2-phenoxycarbonyloxyindole-1-carboxylate is sourced from PubChem (CID 118911731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).