N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide

C31H31N3O3 — CID 102432913

IUPACN-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
SMILESCOc1ccc(CN(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C31H31N3O3/c1-31(2,3)33-30(36)29(27-20-24-12-8-9-13-26(24)32-27)34(21-23-14-17-25(37-4)18-15-23)28(35)19-16-22-10-6-5-7-11-22/h5-15,17-18,20,29,32H,21H2,1-4H3,(H,33,36)
InChIKeyDXUZWPCJDHTXTM-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.21
Rot. Bonds6

About N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide

N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide (PubChem CID 102432913) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
PubChem CID102432913
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
SMILESCOc1ccc(CN(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C31H31N3O3/c1-31(2,3)33-30(36)29(27-20-24-12-8-9-13-26(24)32-27)34(21-23-14-17-25(37-4)18-15-23)28(35)19-16-22-10-6-5-7-11-22/h5-15,17-18,20,29,32H,21H2,1-4H3,(H,33,36)
InChIKeyDXUZWPCJDHTXTM-UHFFFAOYSA-N
XLogP5.21
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-ynamide
CID 71606200
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-ynamide
CID 166437103
N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581047
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
CID 166438124
N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide
CID 3220057
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132612002
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147683
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
CID 132704907
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707963
N-tert-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132611792
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide (CID 102432913) is N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide is COc1ccc(CN(C(=O)C#Cc2ccccc2)C(C(=O)NC(C)(C)C)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide?
The InChIKey is DXUZWPCJDHTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-31(2,3)33-30(36)29(27-20-24-12-8-9-13-26(24)32-27)34(21-23-14-17-25(37-4)18-15-23)28(35)19-16-22-10-6-5-7-11-22/h5-15,17-18,20,29,32H,21H2,1-4H3,(H,33,36).
What are the key properties of N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide?
N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide has a molecular weight of 493.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 102432913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).