3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile

C23H17ClN2O4 — CID 55312171

IUPAC3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cn(CCC#N)c4ccccc34)c(Cl)cc12
InChIInChI=1S/C23H17ClN2O4/c1-14-9-23(28)30-21-11-22(18(24)10-16(14)21)29-13-20(27)17-12-26(8-4-7-25)19-6-3-2-5-15(17)19/h2-3,5-6,9-12H,4,8,13H2,1H3
InChIKeyPRSQYJVRNUGIOE-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.88
Rot. Bonds6

About 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile

3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile (PubChem CID 55312171) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile
PubChem CID55312171
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cn(CCC#N)c4ccccc34)c(Cl)cc12
InChIInChI=1S/C23H17ClN2O4/c1-14-9-23(28)30-21-11-22(18(24)10-16(14)21)29-13-20(27)17-12-26(8-4-7-25)19-6-3-2-5-15(17)19/h2-3,5-6,9-12H,4,8,13H2,1H3
InChIKeyPRSQYJVRNUGIOE-UHFFFAOYSA-N
XLogP4.88
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 55462133
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55310483
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 4858827
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(2,5-dimethylphenoxy)-1-(1-ethylindol-3-yl)ethanone
CID 21380760
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 3766898
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 7954005

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile (CID 55312171) is 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile is Cc1cc(=O)oc2cc(OCC(=O)c3cn(CCC#N)c4ccccc34)c(Cl)cc12.
What is the InChIKey of 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile?
The InChIKey is PRSQYJVRNUGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-14-9-23(28)30-21-11-22(18(24)10-16(14)21)29-13-20(27)17-12-26(8-4-7-25)19-6-3-2-5-15(17)19/h2-3,5-6,9-12H,4,8,13H2,1H3.
What are the key properties of 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile?
3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile has a molecular weight of 420.85 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55312171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).