N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

C24H25N3O3S — CID 171534305

IUPACN-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESC#C[C@H](CCS(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C24H25N3O3S/c1-3-19(13-14-31(2)30)25-23(28)21(15-17-9-5-4-6-10-17)27-24(29)22-16-18-11-7-8-12-20(18)26-22/h1,4-12,16,19,21,26H,13-15H2,2H3,(H,25,28)(H,27,29)/t19-,21+,31?/m1/s1
InChIKeyWBTKZMKXTJTADT-AIECAEIUSA-N
MW435.55 g/mol
LogP2.40
Rot. Bonds9

About N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 171534305) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
PubChem CID171534305
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESC#C[C@H](CCS(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C24H25N3O3S/c1-3-19(13-14-31(2)30)25-23(28)21(15-17-9-5-4-6-10-17)27-24(29)22-16-18-11-7-8-12-20(18)26-22/h1,4-12,16,19,21,26H,13-15H2,2H3,(H,25,28)(H,27,29)/t19-,21+,31?/m1/s1
InChIKeyWBTKZMKXTJTADT-AIECAEIUSA-N
XLogP2.40
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 166893372
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
CID 10163890
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
N-hex-5-yn-3-yl-1H-indole-2-carboxamide
CID 115647369
N-[(2S)-1-[[1-(4-fluorophenyl)-3-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 171530259
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 57291957
N-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-1H-indole-2-carboxamide
CID 54006478
benzyl N-[1-[2-(1H-indole-2-carbonyl)hydrazinyl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15453070
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
N-(4-hydroxybutan-2-yl)-1H-indole-2-carboxamide
CID 81042932
2-[1-[(2S)-2-(1H-indole-2-carbonylamino)-3-phenylpropanoyl]-2,3-dihydroindol-2-yl]acetic acid
CID 54045725

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (CID 171534305) is N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is C#C[C@H](CCS(C)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is WBTKZMKXTJTADT-AIECAEIUSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-19(13-14-31(2)30)25-23(28)21(15-17-9-5-4-6-10-17)27-24(29)22-16-18-11-7-8-12-20(18)26-22/h1,4-12,16,19,21,26H,13-15H2,2H3,(H,25,28)(H,27,29)/t19-,21+,31?/m1/s1.
What are the key properties of N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 171534305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).