(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide

C31H26FN3O3 — CID 93120246

IUPAC(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
SMILESO=C(C[C@@H](c1cccc(F)c1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1ccccc1
InChIInChI=1S/C31H26FN3O3/c32-25-13-7-12-24(16-25)27(18-31(36)33-19-22-8-3-1-4-9-22)29-21-34(20-23-10-5-2-6-11-23)30-15-14-26(35(37)38)17-28(29)30/h1-17,21,27H,18-20H2,(H,33,36)/t27-/m0/s1
InChIKeyHHTZWVWYVLDZRM-MHZLTWQESA-N
MW507.57 g/mol
LogP6.58
Rot. Bonds9

About (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide

(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide (PubChem CID 93120246) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
PubChem CID93120246
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
SMILESO=C(C[C@@H](c1cccc(F)c1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1ccccc1
InChIInChI=1S/C31H26FN3O3/c32-25-13-7-12-24(16-25)27(18-31(36)33-19-22-8-3-1-4-9-22)29-21-34(20-23-10-5-2-6-11-23)30-15-14-26(35(37)38)17-28(29)30/h1-17,21,27H,18-20H2,(H,33,36)/t27-/m0/s1
InChIKeyHHTZWVWYVLDZRM-MHZLTWQESA-N
XLogP6.58
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.58
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

3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 42801425
(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
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801418
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417
(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-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 93120158
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide?
The IUPAC name of (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide (CID 93120246) is (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide is O=C(C[C@@H](c1cccc(F)c1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide?
The InChIKey is HHTZWVWYVLDZRM-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26FN3O3/c32-25-13-7-12-24(16-25)27(18-31(36)33-19-22-8-3-1-4-9-22)29-21-34(20-23-10-5-2-6-11-23)30-15-14-26(35(37)38)17-28(29)30/h1-17,21,27H,18-20H2,(H,33,36)/t27-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide?
(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide has a molecular weight of 507.57 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 93120246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).