2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide

C29H32F3N5O3 — CID 46000104

IUPAC2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)23-7-5-21(6-8-23)18-37(11-9-22-17-34-25-4-2-1-3-24(22)25)19-27-35-26(20-40-27)28(38)33-10-12-36-13-15-39-16-14-36/h1-8,17,20,34H,9-16,18-19H2,(H,33,38)
InChIKeyGGQOZQVZYCGUMJ-UHFFFAOYSA-N
MW555.60 g/mol
LogP4.48
Rot. Bonds11

About 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide

2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000104) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000104
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCOCC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)23-7-5-21(6-8-23)18-37(11-9-22-17-34-25-4-2-1-3-24(22)25)19-27-35-26(20-40-27)28(38)33-10-12-36-13-15-39-16-14-36/h1-8,17,20,34H,9-16,18-19H2,(H,33,38)
InChIKeyGGQOZQVZYCGUMJ-UHFFFAOYSA-N
XLogP4.48
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

3-ethoxy-N-[2-(1H-indol-3-yl)ethyl]quinoxaline-2-carboxamide
CID 53317965
methyl N-[(Z)-3-[4-[[1-[(3-methylphenyl)methyl]indol-4-yl]carbamoyl]-1,3-oxazol-2-yl]prop-2-enyl]carbamate
CID 162671697
4-[[5-(3-methylphenyl)indol-1-yl]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 168291117
4-[(5-phenylindol-1-yl)methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 168277469
N-[4-[1-(2-methyl-1,3-oxazole-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57511056
(2S,4R)-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165138730
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139164
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140537
ALP-POS-95f71980-10
CID 156906389
ALP-POS-ced8ea4d-20
CID 156906597
ALP-POS-ced8ea4d-26
CID 156906603
ALP-POS-ced8ea4d-31
CID 156906608

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (CID 46000104) is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is O=C(NCCN1CCOCC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is GGQOZQVZYCGUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)23-7-5-21(6-8-23)18-37(11-9-22-17-34-25-4-2-1-3-24(22)25)19-27-35-26(20-40-27)28(38)33-10-12-36-13-15-39-16-14-36/h1-8,17,20,34H,9-16,18-19H2,(H,33,38).
What are the key properties of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).