N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide

C32H33N3O2 — CID 134842177

IUPACN-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide
SMILESCc1ccc(C#CC(=O)N(Cc2cn(C)c3ccccc23)C(C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O2/c1-23-15-17-24(18-16-23)19-20-29(36)35(22-26-21-34(5)28-14-10-9-13-27(26)28)30(25-11-7-6-8-12-25)31(37)33-32(2,3)4/h6-18,21,30H,22H2,1-5H3,(H,33,37)
InChIKeyAMITZQHJVHUWEO-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.52
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide

N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide (PubChem CID 134842177) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide
PubChem CID134842177
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide
SMILESCc1ccc(C#CC(=O)N(Cc2cn(C)c3ccccc23)C(C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O2/c1-23-15-17-24(18-16-23)19-20-29(36)35(22-26-21-34(5)28-14-10-9-13-27(26)28)30(25-11-7-6-8-12-25)31(37)33-32(2,3)4/h6-18,21,30H,22H2,1-5H3,(H,33,37)
InChIKeyAMITZQHJVHUWEO-UHFFFAOYSA-N
XLogP5.52
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide (CID 134842177) is N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide is Cc1ccc(C#CC(=O)N(Cc2cn(C)c3ccccc23)C(C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide?
The InChIKey is AMITZQHJVHUWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-23-15-17-24(18-16-23)19-20-29(36)35(22-26-21-34(5)28-14-10-9-13-27(26)28)30(25-11-7-6-8-12-25)31(37)33-32(2,3)4/h6-18,21,30H,22H2,1-5H3,(H,33,37).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide?
N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide has a molecular weight of 491.64 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-[(1-methylindol-3-yl)methyl]-3-(4-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 134842177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).