2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide

C25H23N3O2S — CID 40789603

IUPAC2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
SMILESCc1nc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(C(N)=O)c(C)c1C
InChIInChI=1S/C25H23N3O2S/c1-14-15(2)21(24(26)30)25(28-16(14)3)31-23(17-9-5-4-6-10-17)22(29)19-13-27-20-12-8-7-11-18(19)20/h4-13,23,27H,1-3H3,(H2,26,30)/t23-/m0/s1
InChIKeyAXAGZAAJODMGCV-QHCPKHFHSA-N
MW429.55 g/mol
LogP5.30
Rot. Bonds6

About 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide

2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide (PubChem CID 40789603) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
PubChem CID40789603
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
SMILESCc1nc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(C(N)=O)c(C)c1C
InChIInChI=1S/C25H23N3O2S/c1-14-15(2)21(24(26)30)25(28-16(14)3)31-23(17-9-5-4-6-10-17)22(29)19-13-27-20-12-8-7-11-18(19)20/h4-13,23,27H,1-3H3,(H2,26,30)/t23-/m0/s1
InChIKeyAXAGZAAJODMGCV-QHCPKHFHSA-N
XLogP5.30
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide with MolForge

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 42915336
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 3655740
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
CID 40847092
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 24600065
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate
CID 7554680
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 4988401
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 25354706

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
The IUPAC name of 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide (CID 40789603) is 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide is Cc1nc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(C(N)=O)c(C)c1C.
What is the InChIKey of 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
The InChIKey is AXAGZAAJODMGCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-14-15(2)21(24(26)30)25(28-16(14)3)31-23(17-9-5-4-6-10-17)22(29)19-13-27-20-12-8-7-11-18(19)20/h4-13,23,27H,1-3H3,(H2,26,30)/t23-/m0/s1.
What are the key properties of 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide?
2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide is sourced from PubChem (CID 40789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).