1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile

C28H32N4O3 — CID 58069339

IUPAC1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile
SMILESCCn1c(-c2cccc(N3CCCC3=O)c2)c(C#N)c2ccc(OCCCN3CCOCC3)cc21
InChIInChI=1S/C28H32N4O3/c1-2-31-26-19-23(35-15-5-11-30-13-16-34-17-14-30)9-10-24(26)25(20-29)28(31)21-6-3-7-22(18-21)32-12-4-8-27(32)33/h3,6-7,9-10,18-19H,2,4-5,8,11-17H2,1H3
InChIKeyIIOZZOHPLIAKRK-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.43
Rot. Bonds8

About 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile

1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile (PubChem CID 58069339) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile
PubChem CID58069339
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile
SMILESCCn1c(-c2cccc(N3CCCC3=O)c2)c(C#N)c2ccc(OCCCN3CCOCC3)cc21
InChIInChI=1S/C28H32N4O3/c1-2-31-26-19-23(35-15-5-11-30-13-16-34-17-14-30)9-10-24(26)25(20-29)28(31)21-6-3-7-22(18-21)32-12-4-8-27(32)33/h3,6-7,9-10,18-19H,2,4-5,8,11-17H2,1H3
InChIKeyIIOZZOHPLIAKRK-UHFFFAOYSA-N
XLogP4.43
TPSA70.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[1-[2-(2-Methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]pyrrolidin-2-one
CID 10216873
1-methyl-6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile
CID 49862275
1-Ethyl-6-methoxy-2-(4-methoxyphenyl)indole-3-carbonitrile
CID 11587581
2-(4-Ethoxyphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile
CID 58694216
N-[4-(3-cyano-1-ethyl-6-methoxy-1H-indol-2-yl)-phenyl]acetamide
CID 59430709
3-Methyl-2-phenyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indole
CID 10113139
3-[(4-Methylphenyl)methoxy]pyrido[1,2-a]indole-10-carbonitrile
CID 1488990
6-Butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
CID 10522543
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-6-yloxy)-butyramide
CID 10523768
3-Hydroxy-4-(9-octylcarbazol-2-yl)oxy-1,2-dihydropyrrol-5-one
CID 56669537
3,6-Bis(2-(pyrrolidin-1-yl)ethoxy)acridine
CID 20553493
1-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one
CID 60187465

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile (CID 58069339) is 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile is CCn1c(-c2cccc(N3CCCC3=O)c2)c(C#N)c2ccc(OCCCN3CCOCC3)cc21.
What is the InChIKey of 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile?
The InChIKey is IIOZZOHPLIAKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-31-26-19-23(35-15-5-11-30-13-16-34-17-14-30)9-10-24(26)25(20-29)28(31)21-6-3-7-22(18-21)32-12-4-8-27(32)33/h3,6-7,9-10,18-19H,2,4-5,8,11-17H2,1H3.
What are the key properties of 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile?
1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile has a molecular weight of 472.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(3-morpholin-4-ylpropoxy)-2-[3-(2-oxopyrrolidin-1-yl)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 58069339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).