3-(5-oxopentyl)-1H-indole-5-carbonitrile

C14H14N2O — CID 90054583

IUPAC3-(5-oxopentyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCC=O)c2c1
InChIInChI=1S/C14H14N2O/c15-9-11-5-6-14-13(8-11)12(10-16-14)4-2-1-3-7-17/h5-8,10,16H,1-4H2
InChIKeyPGRJFBOZDAFKJX-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.95
Rot. Bonds5

About 3-(5-oxopentyl)-1H-indole-5-carbonitrile

3-(5-oxopentyl)-1H-indole-5-carbonitrile (PubChem CID 90054583) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(5-oxopentyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-oxopentyl)-1H-indole-5-carbonitrile
PubChem CID90054583
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(5-oxopentyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCC=O)c2c1
InChIInChI=1S/C14H14N2O/c15-9-11-5-6-14-13(8-11)12(10-16-14)4-2-1-3-7-17/h5-8,10,16H,1-4H2
InChIKeyPGRJFBOZDAFKJX-UHFFFAOYSA-N
XLogP2.95
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-oxopentyl)-1H-indole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310
3-[2-(azetidin-1-yl)ethyl]-1H-indole-5-carbonitrile
CID 170277645
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-(quinolin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10043717
3-[4-[ethyl(pyridin-3-yl)amino]butyl]-1H-indole-5-carbonitrile
CID 10313828
3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile
CID 163968729
5-[4-(5-cyano-1H-indol-3-yl)butyl]cyclopenta[b]pyran-6-carboxamide
CID 57183288
3-(pyridin-4-ylmethyl)-1H-indole-5-carbonitrile
CID 11230037
3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole-5-carbonitrile
CID 54191392
5-[[2-[5-(5-cyano-1H-indol-3-yl)pentylamino]acetyl]amino]-1-benzofuran-2-carboxamide
CID 69143814

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxopentyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(5-oxopentyl)-1H-indole-5-carbonitrile (CID 90054583) is 3-(5-oxopentyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(5-oxopentyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(5-oxopentyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCC=O)c2c1.
What is the InChIKey of 3-(5-oxopentyl)-1H-indole-5-carbonitrile?
The InChIKey is PGRJFBOZDAFKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c15-9-11-5-6-14-13(8-11)12(10-16-14)4-2-1-3-7-17/h5-8,10,16H,1-4H2.
What are the key properties of 3-(5-oxopentyl)-1H-indole-5-carbonitrile?
3-(5-oxopentyl)-1H-indole-5-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxopentyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 90054583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).