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

C33H37F3N4O3 — CID 4189344

IUPAC2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCOc1ccccc1NC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)CC(C)C
InChIInChI=1S/C33H37F3N4O3/c1-4-43-30-12-8-7-11-29(30)38-32(42)40(20-23(2)3)22-31(41)39(21-24-13-15-26(16-14-24)33(34,35)36)18-17-25-19-37-28-10-6-5-9-27(25)28/h5-16,19,23,37H,4,17-18,20-22H2,1-3H3,(H,38,42)
InChIKeyMRSQLPNLQAQSMN-UHFFFAOYSA-N
MW594.68 g/mol
LogP7.35
Rot. Bonds12

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

2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 4189344) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID4189344
Molecular FormulaC33H37F3N4O3
Molecular Weight594.68 g/mol
Exact Mass594.28
IUPAC Name2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCOc1ccccc1NC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)CC(C)C
InChIInChI=1S/C33H37F3N4O3/c1-4-43-30-12-8-7-11-29(30)38-32(42)40(20-23(2)3)22-31(41)39(21-24-13-15-26(16-14-24)33(34,35)36)18-17-25-19-37-28-10-6-5-9-27(25)28/h5-16,19,23,37H,4,17-18,20-22H2,1-3H3,(H,38,42)
InChIKeyMRSQLPNLQAQSMN-UHFFFAOYSA-N
XLogP7.35
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4157274
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-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4275744
2-[(3-ethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3285837
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4578352
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4611743
N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42772587
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3343581
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524621
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524619

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 4189344) is 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CCOc1ccccc1NC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)CC(C)C.
What is the InChIKey of 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MRSQLPNLQAQSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O3/c1-4-43-30-12-8-7-11-29(30)38-32(42)40(20-23(2)3)22-31(41)39(21-24-13-15-26(16-14-24)33(34,35)36)18-17-25-19-37-28-10-6-5-9-27(25)28/h5-16,19,23,37H,4,17-18,20-22H2,1-3H3,(H,38,42).
What are the key properties of 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 594.68 g/mol, XLogP of 7.35, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 4189344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).