phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate

C26H31N3OS — CID 143502648

IUPACphenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate
SMILES[H]/N=C(/Sc1ccccc1)C1CCN(CCCn2cc(C(C)=O)c3cccc(C)c32)CC1
InChIInChI=1S/C26H31N3OS/c1-19-8-6-11-23-24(20(2)30)18-29(25(19)23)15-7-14-28-16-12-21(13-17-28)26(27)31-22-9-4-3-5-10-22/h3-6,8-11,18,21,27H,7,12-17H2,1-2H3/b27-26+
InChIKeyMAUJOQAYDAODQB-CYYJNZCTSA-N
MW433.62 g/mol
LogP6.02
Rot. Bonds7

About phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate

phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate (PubChem CID 143502648) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate.

Molecular Properties

Compound Namephenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate
PubChem CID143502648
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Namephenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate
SMILES[H]/N=C(/Sc1ccccc1)C1CCN(CCCn2cc(C(C)=O)c3cccc(C)c32)CC1
InChIInChI=1S/C26H31N3OS/c1-19-8-6-11-23-24(20(2)30)18-29(25(19)23)15-7-14-28-16-12-21(13-17-28)26(27)31-22-9-4-3-5-10-22/h3-6,8-11,18,21,27H,7,12-17H2,1-2H3/b27-26+
InChIKeyMAUJOQAYDAODQB-CYYJNZCTSA-N
XLogP6.02
TPSA49.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
CID 58968129
4-(3-acetyl-7-methylindol-1-yl)butanoic acid
CID 117098575
7-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid
CID 67255185
1-[7-methyl-1-[3-[(2S,5R)-2-methyl-5-(4-phenylbutyl)pyrrolidin-1-yl]propyl]indol-3-yl]ethanone
CID 71166067
1-[1-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
CID 58968072
1-(1-but-3-enyl-7-methylindol-3-yl)ethanone
CID 117098586
[1-[3-(7-ethyl-3-methylindol-1-yl)propyl]piperidin-4-yl]-phenylmethanone
CID 143503509
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
CID 58968120
1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 58968272
1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
CID 161294384
ethyl 3-(3-acetyl-7-methylindol-1-yl)propanoate
CID 117098558
2,2,2-trifluoro-1-[7-methyl-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]ethanone
CID 67257110

Frequently Asked Questions

What is the IUPAC name of phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate?
The IUPAC name of phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate (CID 143502648) is phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate.
What is the SMILES notation for phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate?
The canonical SMILES for phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate is [H]/N=C(/Sc1ccccc1)C1CCN(CCCn2cc(C(C)=O)c3cccc(C)c32)CC1.
What is the InChIKey of phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate?
The InChIKey is MAUJOQAYDAODQB-CYYJNZCTSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-8-6-11-23-24(20(2)30)18-29(25(19)23)15-7-14-28-16-12-21(13-17-28)26(27)31-22-9-4-3-5-10-22/h3-6,8-11,18,21,27H,7,12-17H2,1-2H3/b27-26+.
What are the key properties of phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate?
phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate has a molecular weight of 433.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate is sourced from PubChem (CID 143502648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).