acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane

C54H62ClN7O5 — CID 162080073

IUPACacetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane
SMILESC1CCOC1.CC(=O)Cl.CCN(CC)CC.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H19N3O2.C20H17N3O.C6H15N.C4H8O.C2H3ClO/c1-4-25-21(12-7-16-5-8-17(9-6-16)24-15(2)26)20(14-23)19-11-10-18(27-3)13-22(19)25;1-3-23-19(11-6-14-4-7-15(22)8-5-14)18(13-21)17-10-9-16(24-2)12-20(17)23;1-4-7(5-2)6-3;1-2-4-5-3-1;1-2(3)4/h5-6,8-11,13H,4H2,1-3H3,(H,24,26);4-5,7-10,12H,3,22H2,1-2H3;4-6H2,1-3H3;1-4H2;1H3
InChIKeyZCFKQVWEASVGLF-UHFFFAOYSA-N
MW924.59 g/mol
LogP10.34
Rot. Bonds8

About acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane

acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane (PubChem CID 162080073) has the molecular formula C54H62ClN7O5 and a molecular weight of 924.59 g/mol. Its IUPAC name is acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane.

Molecular Properties

Compound Nameacetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane
PubChem CID162080073
Molecular FormulaC54H62ClN7O5
Molecular Weight924.59 g/mol
Exact Mass923.45
IUPAC Nameacetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane
SMILESC1CCOC1.CC(=O)Cl.CCN(CC)CC.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H19N3O2.C20H17N3O.C6H15N.C4H8O.C2H3ClO/c1-4-25-21(12-7-16-5-8-17(9-6-16)24-15(2)26)20(14-23)19-11-10-18(27-3)13-22(19)25;1-3-23-19(11-6-14-4-7-15(22)8-5-14)18(13-21)17-10-9-16(24-2)12-20(17)23;1-4-7(5-2)6-3;1-2-4-5-3-1;1-2(3)4/h5-6,8-11,13H,4H2,1-3H3,(H,24,26);4-5,7-10,12H,3,22H2,1-2H3;4-6H2,1-3H3;1-4H2;1H3
InChIKeyZCFKQVWEASVGLF-UHFFFAOYSA-N
XLogP10.34
TPSA160.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.59
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane with MolForge

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Related Compounds

N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide
CID 58693969
1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
CID 143184280
N-[4-[2-(3-amino-1-ethyl-5-methoxyindol-2-yl)ethynyl]phenyl]acetamide
CID 70844321
1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile
CID 59426440
1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
CID 58694440
sodium;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]ethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;hydride
CID 157230403
dipotassium;1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile;hydride;oxido formate
CID 158037900
2-[2-(4-tert-butylphenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;2-[2-[4-(cyanomethyl)phenyl]ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[2-(3-methylphenyl)ethynyl]indole-3-carbonitrile
CID 162018111
1-ethyl-6-methoxy-2-[2-(4-methoxyphenyl)ethynyl]indol-3-amine
CID 70844613
N-[4-[2-(3-cyano-1-ethyl-6-hydroxyindol-2-yl)ethynyl]phenyl]ethanesulfinamide
CID 143184735
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494
2-amino-1-ethyl-6-methoxyindole-3-carbonitrile
CID 90970598

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane?
The IUPAC name of acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane (CID 162080073) is acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane.
What is the SMILES notation for acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane?
The canonical SMILES for acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane is C1CCOC1.CC(=O)Cl.CCN(CC)CC.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane?
The InChIKey is ZCFKQVWEASVGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C20H17N3O.C6H15N.C4H8O.C2H3ClO/c1-4-25-21(12-7-16-5-8-17(9-6-16)24-15(2)26)20(14-23)19-11-10-18(27-3)13-22(19)25;1-3-23-19(11-6-14-4-7-15(22)8-5-14)18(13-21)17-10-9-16(24-2)12-20(17)23;1-4-7(5-2)6-3;1-2-4-5-3-1;1-2(3)4/h5-6,8-11,13H,4H2,1-3H3,(H,24,26);4-5,7-10,12H,3,22H2,1-2H3;4-6H2,1-3H3;1-4H2;1H3.
What are the key properties of acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane?
acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane has a molecular weight of 924.59 g/mol, XLogP of 10.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane is sourced from PubChem (CID 162080073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).