N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide

C25H25N3O2S — CID 177044482

IUPACN-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1cc3ccccc3s1)C(=O)N2
InChIInChI=1S/C25H25N3O2S/c29-24(10-13-28-11-4-1-5-12-28)26-18-8-9-22-20(15-18)21(25(30)27-22)16-19-14-17-6-2-3-7-23(17)31-19/h2-3,6-9,14-16H,1,4-5,10-13H2,(H,26,29)(H,27,30)/b21-16+
InChIKeyRFTOZTKCKMKBGF-LTGZKZEYSA-N
MW431.56 g/mol
LogP5.21
Rot. Bonds5

About N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide

N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide (PubChem CID 177044482) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
PubChem CID177044482
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1cc3ccccc3s1)C(=O)N2
InChIInChI=1S/C25H25N3O2S/c29-24(10-13-28-11-4-1-5-12-28)26-18-8-9-22-20(15-18)21(25(30)27-22)16-19-14-17-6-2-3-7-23(17)31-19/h2-3,6-9,14-16H,1,4-5,10-13H2,(H,26,29)(H,27,30)/b21-16+
InChIKeyRFTOZTKCKMKBGF-LTGZKZEYSA-N
XLogP5.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3E)-3-(naphthalen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 162657880
N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 146036435
N-[(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1H-indol-5-yl]-3-morpholin-4-ylpropanamide
CID 162649624
3-morpholin-4-yl-N-[(3E)-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]propanamide
CID 162672252
N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
CID 10647988
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211
N-(4-formylphenyl)-3-piperidin-1-ylpropanamide
CID 123230186
N-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]-3-piperidin-3-ylpropanamide
CID 57007564

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide (CID 177044482) is N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1cc3ccccc3s1)C(=O)N2.
What is the InChIKey of N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is RFTOZTKCKMKBGF-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24(10-13-28-11-4-1-5-12-28)26-18-8-9-22-20(15-18)21(25(30)27-22)16-19-14-17-6-2-3-7-23(17)31-19/h2-3,6-9,14-16H,1,4-5,10-13H2,(H,26,29)(H,27,30)/b21-16+.
What are the key properties of N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide?
N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 431.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 177044482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).