3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile

C27H27N3O3 — CID 11224490

IUPAC3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCC(Oc4ccc5ccc(=O)oc5c4)CC3)c2c1
InChIInChI=1S/C27H27N3O3/c28-17-19-4-8-25-24(15-19)21(18-29-25)3-1-2-12-30-13-10-22(11-14-30)32-23-7-5-20-6-9-27(31)33-26(20)16-23/h4-9,15-16,18,22,29H,1-3,10-14H2
InChIKeySMAIHQCHQZFHKF-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.01
Rot. Bonds7

About 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11224490) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11224490
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCC(Oc4ccc5ccc(=O)oc5c4)CC3)c2c1
InChIInChI=1S/C27H27N3O3/c28-17-19-4-8-25-24(15-19)21(18-29-25)3-1-2-12-30-13-10-22(11-14-30)32-23-7-5-20-6-9-27(31)33-26(20)16-23/h4-9,15-16,18,22,29H,1-3,10-14H2
InChIKeySMAIHQCHQZFHKF-UHFFFAOYSA-N
XLogP5.01
TPSA82.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
CID 10163876
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
CID 141371465
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[2-(azetidin-1-yl)ethyl]-1H-indole-5-carbonitrile
CID 170277645
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 71092334
5-[1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-2-yl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67301217
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 69419961
methyl 3-[4-[4-(2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 15859292
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 69419133
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11224490) is 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCC(Oc4ccc5ccc(=O)oc5c4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is SMAIHQCHQZFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-17-19-4-8-25-24(15-19)21(18-29-25)3-1-2-12-30-13-10-22(11-14-30)32-23-7-5-20-6-9-27(31)33-26(20)16-23/h4-9,15-16,18,22,29H,1-3,10-14H2.
What are the key properties of 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 441.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-oxochromen-7-yl)oxypiperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11224490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).