(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

C31H31F3N4O4 — CID 98443328

IUPAC(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1
InChIInChI=1S/C31H31F3N4O4/c32-31(33,34)24-8-6-23(7-9-24)26(19-30(39)35-12-13-36-14-16-42-17-15-36)28-21-37(20-22-4-2-1-3-5-22)29-11-10-25(38(40)41)18-27(28)29/h1-11,18,21,26H,12-17,19-20H2,(H,35,39)/t26-/m1/s1
InChIKeyYVIIFNCHZZQVIZ-AREMUKBSSA-N
MW580.61 g/mol
LogP5.59
Rot. Bonds10

About (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 98443328) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID98443328
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1
InChIInChI=1S/C31H31F3N4O4/c32-31(33,34)24-8-6-23(7-9-24)26(19-30(39)35-12-13-36-14-16-42-17-15-36)28-21-37(20-22-4-2-1-3-5-22)29-11-10-25(38(40)41)18-27(28)29/h1-11,18,21,26H,12-17,19-20H2,(H,35,39)/t26-/m1/s1
InChIKeyYVIIFNCHZZQVIZ-AREMUKBSSA-N
XLogP5.59
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 93120180
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83279167
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83287624
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 93120202
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98443806
3-(1-benzylindol-3-yl)-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488642
3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 42801425
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 98443328) is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCN1CCOCC1.
What is the InChIKey of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YVIIFNCHZZQVIZ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c32-31(33,34)24-8-6-23(7-9-24)26(19-30(39)35-12-13-36-14-16-42-17-15-36)28-21-37(20-22-4-2-1-3-5-22)29-11-10-25(38(40)41)18-27(28)29/h1-11,18,21,26H,12-17,19-20H2,(H,35,39)/t26-/m1/s1.
What are the key properties of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 580.61 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98443328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).