ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile

C20H30N2O2 — CID 144676201

IUPACethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCC.CCCOCCCN1CCc2cc(CC(C)=O)cc(C#N)c21
InChIInChI=1S/C18H24N2O2.C2H6/c1-3-8-22-9-4-6-20-7-5-16-11-15(10-14(2)21)12-17(13-19)18(16)20;1-2/h11-12H,3-10H2,1-2H3;1-2H3
InChIKeyCMVOJZAGQSIUSV-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.90
Rot. Bonds8

About ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile

ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile (PubChem CID 144676201) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Nameethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile
PubChem CID144676201
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nameethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCC.CCCOCCCN1CCc2cc(CC(C)=O)cc(C#N)c21
InChIInChI=1S/C18H24N2O2.C2H6/c1-3-8-22-9-4-6-20-7-5-16-11-15(10-14(2)21)12-17(13-19)18(16)20;1-2/h11-12H,3-10H2,1-2H3;1-2H3
InChIKeyCMVOJZAGQSIUSV-UHFFFAOYSA-N
XLogP3.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(3-ethoxypropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676200
1-(3-chloropropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 86273439
5-(2-aminoethyl)-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676189
5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676187
5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 69093247
3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 71609511
5-bromo-1-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propyl]-2,3-dihydroindole-7-carbonitrile
CID 144941433
3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 18360864
3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309157
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 146157402
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile (CID 144676201) is ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile is CC.CCCOCCCN1CCc2cc(CC(C)=O)cc(C#N)c21.
What is the InChIKey of ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The InChIKey is CMVOJZAGQSIUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C2H6/c1-3-8-22-9-4-6-20-7-5-16-11-15(10-14(2)21)12-17(13-19)18(16)20;1-2/h11-12H,3-10H2,1-2H3;1-2H3.
What are the key properties of ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile?
ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile has a molecular weight of 330.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-oxopropyl)-1-(3-propoxypropyl)-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 144676201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).