(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide

C27H26FN3O3 — CID 93120205

IUPAC(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
SMILESCCCNC(=O)C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C27H26FN3O3/c1-2-14-29-27(32)16-23(20-8-10-21(28)11-9-20)25-18-30(17-19-6-4-3-5-7-19)26-13-12-22(31(33)34)15-24(25)26/h3-13,15,18,23H,2,14,16-17H2,1H3,(H,29,32)/t23-/m1/s1
InChIKeyOHALPKGVUAVDDO-HSZRJFAPSA-N
MW459.52 g/mol
LogP5.79
Rot. Bonds9

About (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide (PubChem CID 93120205) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
PubChem CID93120205
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
SMILESCCCNC(=O)C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C27H26FN3O3/c1-2-14-29-27(32)16-23(20-8-10-21(28)11-9-20)25-18-30(17-19-6-4-3-5-7-19)26-13-12-22(31(33)34)15-24(25)26/h3-13,15,18,23H,2,14,16-17H2,1H3,(H,29,32)/t23-/m1/s1
InChIKeyOHALPKGVUAVDDO-HSZRJFAPSA-N
XLogP5.79
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 93120202
(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)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801418
3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 42801425
(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93120246
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
CID 93120172
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 93120158
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
CID 92961416

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide?
The IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide (CID 93120205) is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide.
What is the SMILES notation for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide?
The canonical SMILES for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide is CCCNC(=O)C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide?
The InChIKey is OHALPKGVUAVDDO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-2-14-29-27(32)16-23(20-8-10-21(28)11-9-20)25-18-30(17-19-6-4-3-5-7-19)26-13-12-22(31(33)34)15-24(25)26/h3-13,15,18,23H,2,14,16-17H2,1H3,(H,29,32)/t23-/m1/s1.
What are the key properties of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide?
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide has a molecular weight of 459.52 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide is sourced from PubChem (CID 93120205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).