N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide

C28H34F3N3O2 — CID 4142729

IUPACN-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)C
InChIInChI=1S/C28H34F3N3O2/c1-4-5-15-34(27(36)20(2)3)19-26(35)33(18-21-10-12-23(13-11-21)28(29,30)31)16-14-22-17-32-25-9-7-6-8-24(22)25/h6-13,17,20,32H,4-5,14-16,18-19H2,1-3H3
InChIKeyBJBMIFAHXKBSHI-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.04
Rot. Bonds11

About N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide (PubChem CID 4142729) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
PubChem CID4142729
Molecular FormulaC28H34F3N3O2
Molecular Weight501.59 g/mol
Exact Mass501.26
IUPAC NameN-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)C
InChIInChI=1S/C28H34F3N3O2/c1-4-5-15-34(27(36)20(2)3)19-26(35)33(18-21-10-12-23(13-11-21)28(29,30)31)16-14-22-17-32-25-9-7-6-8-24(22)25/h6-13,17,20,32H,4-5,14-16,18-19H2,1-3H3
InChIKeyBJBMIFAHXKBSHI-UHFFFAOYSA-N
XLogP6.04
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 4621693
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4049523
2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4620293
N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 4250882
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4066825
2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 3568033
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylpropanamide
CID 5096553
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5122048
N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
CID 42772355
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4578352

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide (CID 4142729) is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)C.
What is the InChIKey of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is BJBMIFAHXKBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-4-5-15-34(27(36)20(2)3)19-26(35)33(18-21-10-12-23(13-11-21)28(29,30)31)16-14-22-17-32-25-9-7-6-8-24(22)25/h6-13,17,20,32H,4-5,14-16,18-19H2,1-3H3.
What are the key properties of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide?
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 501.59 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 4142729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).