N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C25H25N3O2S2 — CID 46432484

IUPACN-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCSc1ccc(C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIInChI=1S/C25H25N3O2S2/c1-16(17-9-11-19(31-2)12-10-17)27-24(29)22(28-25(30)23-8-5-13-32-23)14-18-15-26-21-7-4-3-6-20(18)21/h3-13,15-16,22,26H,14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyNYIWYOLXOHYGND-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.17
Rot. Bonds8

About N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 46432484) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID46432484
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC NameN-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCSc1ccc(C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1
InChIInChI=1S/C25H25N3O2S2/c1-16(17-9-11-19(31-2)12-10-17)27-24(29)22(28-25(30)23-8-5-13-32-23)14-18-15-26-21-7-4-3-6-20(18)21/h3-13,15-16,22,26H,14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyNYIWYOLXOHYGND-UHFFFAOYSA-N
XLogP5.17
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46415886
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
N-[3-(1H-indol-3-yl)-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46424980
N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2465140
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]thiophene-2-carboxamide
CID 40797397
N-[(2R)-3-(1H-indol-3-yl)-1-[(1-methylpyrazol-3-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 26288160
(2-chlorophenyl)methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 23738438
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 119956347
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
CID 24544390
N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 24543500

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 46432484) is N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CSc1ccc(C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is NYIWYOLXOHYGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-16(17-9-11-19(31-2)12-10-17)27-24(29)22(28-25(30)23-8-5-13-32-23)14-18-15-26-21-7-4-3-6-20(18)21/h3-13,15-16,22,26H,14H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-[1-(4-methylsulfanylphenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 46432484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).