2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C33H37F3N4O2 — CID 3285837

IUPAC2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCc1cccc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)CC(C)C)c1
InChIInChI=1S/C33H37F3N4O2/c1-4-24-8-7-9-28(18-24)38-32(42)40(20-23(2)3)22-31(41)39(21-25-12-14-27(15-13-25)33(34,35)36)17-16-26-19-37-30-11-6-5-10-29(26)30/h5-15,18-19,23,37H,4,16-17,20-22H2,1-3H3,(H,38,42)
InChIKeyBAEVAYCAIQUECN-UHFFFAOYSA-N
MW578.68 g/mol
LogP7.51
Rot. Bonds11

About 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3285837) has the molecular formula C33H37F3N4O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID3285837
Molecular FormulaC33H37F3N4O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC Name2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCc1cccc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)CC(C)C)c1
InChIInChI=1S/C33H37F3N4O2/c1-4-24-8-7-9-28(18-24)38-32(42)40(20-23(2)3)22-31(41)39(21-25-12-14-27(15-13-25)33(34,35)36)17-16-26-19-37-30-11-6-5-10-29(26)30/h5-15,18-19,23,37H,4,16-17,20-22H2,1-3H3,(H,38,42)
InChIKeyBAEVAYCAIQUECN-UHFFFAOYSA-N
XLogP7.51
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5068445
2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4252895
2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4189344
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 42772681
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5122048
N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42772587
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4578352
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3478324
2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 5116020
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42695868

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 3285837) is 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CCc1cccc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)CC(C)C)c1.
What is the InChIKey of 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is BAEVAYCAIQUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O2/c1-4-24-8-7-9-28(18-24)38-32(42)40(20-23(2)3)22-31(41)39(21-25-12-14-27(15-13-25)33(34,35)36)17-16-26-19-37-30-11-6-5-10-29(26)30/h5-15,18-19,23,37H,4,16-17,20-22H2,1-3H3,(H,38,42).
What are the key properties of 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 578.68 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3285837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).