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

C33H36F3N3O3 — CID 4275742

IUPACN-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H36F3N3O3/c1-3-5-18-39(32(41)25-9-8-10-27(20-25)33(34,35)36)23-31(40)38(22-24-13-15-28(16-14-24)42-4-2)19-17-26-21-37-30-12-7-6-11-29(26)30/h6-16,20-21,37H,3-5,17-19,22-23H2,1-2H3
InChIKeyQREFILVKFJTUHM-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.10
Rot. Bonds13

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

N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 4275742) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID4275742
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC NameN-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H36F3N3O3/c1-3-5-18-39(32(41)25-9-8-10-27(20-25)33(34,35)36)23-31(40)38(22-24-13-15-28(16-14-24)42-4-2)19-17-26-21-37-30-12-7-6-11-29(26)30/h6-16,20-21,37H,3-5,17-19,22-23H2,1-2H3
InChIKeyQREFILVKFJTUHM-UHFFFAOYSA-N
XLogP7.10
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42777128
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4066836
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3505727
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 5113360
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4066825
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5077282
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-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4245747
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4049523

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 4275742) is N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QREFILVKFJTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-3-5-18-39(32(41)25-9-8-10-27(20-25)33(34,35)36)23-31(40)38(22-24-13-15-28(16-14-24)42-4-2)19-17-26-21-37-30-12-7-6-11-29(26)30/h6-16,20-21,37H,3-5,17-19,22-23H2,1-2H3.
What are the key properties of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 579.66 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4275742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).