3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C31H30N6O — CID 118190855

IUPAC3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIInChI=1S/C31H30N6O/c32-21-23-6-11-29-28(20-23)24(22-34-29)4-1-2-14-35-16-18-36(19-17-35)25-7-9-26(10-8-25)37-15-12-30-27(31(37)38)5-3-13-33-30/h3,5-13,15,20,22,34H,1-2,4,14,16-19H2
InChIKeyFGYLPIJGSRWQAL-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.88
Rot. Bonds7

About 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118190855) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID118190855
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIInChI=1S/C31H30N6O/c32-21-23-6-11-29-28(20-23)24(22-34-29)4-1-2-14-35-16-18-36(19-17-35)25-7-9-26(10-8-25)37-15-12-30-27(31(37)38)5-3-13-33-30/h3,5-13,15,20,22,34H,1-2,4,14,16-19H2
InChIKeyFGYLPIJGSRWQAL-UHFFFAOYSA-N
XLogP4.88
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Fumiquinazoline F
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3-(3-(4-(4-(5-oxo-1,6-naphthyridin-6(5H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118191039
2-(2-Quinolin-3-ylpyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
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Indolyl quinolinone deriv. 10
CID 5329376

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118190855) is 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is FGYLPIJGSRWQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c32-21-23-6-11-29-28(20-23)24(22-34-29)4-1-2-14-35-16-18-36(19-17-35)25-7-9-26(10-8-25)37-15-12-30-27(31(37)38)5-3-13-33-30/h3,5-13,15,20,22,34H,1-2,4,14,16-19H2.
What are the key properties of 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 502.62 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118190855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).