methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate

C21H20N2O2 — CID 139537377

IUPACmethyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CCc1ccccc1)cn2CCC#N
InChIInChI=1S/C21H20N2O2/c1-25-21(24)17-10-11-20-19(14-17)18(15-23(20)13-5-12-22)9-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15H,5,8-9,13H2,1H3
InChIKeyHOKDDBSOAQBMOC-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.13
Rot. Bonds6

About methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate

methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate (PubChem CID 139537377) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
PubChem CID139537377
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Namemethyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(CCc1ccccc1)cn2CCC#N
InChIInChI=1S/C21H20N2O2/c1-25-21(24)17-10-11-20-19(14-17)18(15-23(20)13-5-12-22)9-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15H,5,8-9,13H2,1H3
InChIKeyHOKDDBSOAQBMOC-UHFFFAOYSA-N
XLogP4.13
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
CID 160774568
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
CID 139692050
N-[2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]ethyl]propanamide
CID 10926166
methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
CID 157037213
3-[3-[2-(4-methoxycarbonylphenoxy)ethyl]-1-propylindol-5-yl]propanoic acid
CID 70374520
N-[1-[5-methoxy-1-(2-phenylethyl)indol-3-yl]propan-2-yl]propanamide
CID 10248227
3-[1-(3-cyanopropyl)indol-3-yl]propanoic acid
CID 28600015
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18275544
methyl 4-[2-[5-[1-hydroxy-2-(propylcarbamoyl)butyl]-1-propylindol-3-yl]ethyl]-3-methoxybenzoate
CID 67834963

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
The IUPAC name of methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate (CID 139537377) is methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
The canonical SMILES for methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(CCc1ccccc1)cn2CCC#N.
What is the InChIKey of methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
The InChIKey is HOKDDBSOAQBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-25-21(24)17-10-11-20-19(14-17)18(15-23(20)13-5-12-22)9-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15H,5,8-9,13H2,1H3.
What are the key properties of methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate?
methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate is sourced from PubChem (CID 139537377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).