N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide

C32H34F3N3O4 — CID 46122422

IUPACN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)C)cc1OC
InChIInChI=1S/C32H34F3N3O4/c1-21(2)38(31(40)23-10-12-25(13-11-23)32(33,34)35)20-30(39)37(19-22-9-14-28(41-3)29(17-22)42-4)16-15-24-18-36-27-8-6-5-7-26(24)27/h5-14,17-18,21,36H,15-16,19-20H2,1-4H3
InChIKeyBIDQGGWYUXLSMW-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.33
Rot. Bonds11

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

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 46122422) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
PubChem CID46122422
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC NameN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)C)cc1OC
InChIInChI=1S/C32H34F3N3O4/c1-21(2)38(31(40)23-10-12-25(13-11-23)32(33,34)35)20-30(39)37(19-22-9-14-28(41-3)29(17-22)42-4)16-15-24-18-36-27-8-6-5-7-26(24)27/h5-14,17-18,21,36H,15-16,19-20H2,1-4H3
InChIKeyBIDQGGWYUXLSMW-UHFFFAOYSA-N
XLogP6.33
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42772306
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate
CID 4145201
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide
CID 24717593
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4256797
2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4157274
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 5055164
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-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 42772681
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 3308430

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide (CID 46122422) is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C(C)C)cc1OC.
What is the InChIKey of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is BIDQGGWYUXLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-21(2)38(31(40)23-10-12-25(13-11-23)32(33,34)35)20-30(39)37(19-22-9-14-28(41-3)29(17-22)42-4)16-15-24-18-36-27-8-6-5-7-26(24)27/h5-14,17-18,21,36H,15-16,19-20H2,1-4H3.
What are the key properties of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide?
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 581.64 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).