[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone

C21H23N3OS — CID 87010084

IUPAC[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C21H23N3OS/c1-26-14-15-4-6-17(7-5-15)21(25)24-11-8-16(9-12-24)19-13-23-20-18(19)3-2-10-22-20/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,22,23)
InChIKeyMHQJAQZWXBIIHV-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.45
Rot. Bonds4

About [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone

[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 87010084) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID87010084
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C21H23N3OS/c1-26-14-15-4-6-17(7-5-15)21(25)24-11-8-16(9-12-24)19-13-23-20-18(19)3-2-10-22-20/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,22,23)
InChIKeyMHQJAQZWXBIIHV-UHFFFAOYSA-N
XLogP4.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

N-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 162749484
(4-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749250
N-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 51118955
1-benzofuran-5-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749353
[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 86833054
2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]benzonitrile
CID 162749208
methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate
CID 162749416
[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749408
(5-methoxypyrazin-2-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749473
isoquinolin-3-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749283
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
CID 89186227
4-phenyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 60571114

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 87010084) is [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone is CSCc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1.
What is the InChIKey of [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is MHQJAQZWXBIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-26-14-15-4-6-17(7-5-15)21(25)24-11-8-16(9-12-24)19-13-23-20-18(19)3-2-10-22-20/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,22,23).
What are the key properties of [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 365.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 87010084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).