(4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide

C28H28FN3O3 — CID 96874191

IUPAC(4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide
SMILESCCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28FN3O3/c1-2-35-24-13-9-21(10-14-24)27(33)15-16-28(34)31-30-17-22-19-32(26-6-4-3-5-25(22)26)18-20-7-11-23(29)12-8-20/h3-14,17,19,27,33H,2,15-16,18H2,1H3,(H,31,34)/b30-17-/t27-/m0/s1
InChIKeyAPJNSVATBYRCSE-FNJJVTQMSA-N
MW473.55 g/mol
LogP5.19
Rot. Bonds10

About (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide

(4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide (PubChem CID 96874191) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide.

Molecular Properties

Compound Name(4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide
PubChem CID96874191
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide
SMILESCCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28FN3O3/c1-2-35-24-13-9-21(10-14-24)27(33)15-16-28(34)31-30-17-22-19-32(26-6-4-3-5-25(22)26)18-20-7-11-23(29)12-8-20/h3-14,17,19,27,33H,2,15-16,18H2,1H3,(H,31,34)/b30-17-/t27-/m0/s1
InChIKeyAPJNSVATBYRCSE-FNJJVTQMSA-N
XLogP5.19
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide
CID 96874189
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
(4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96873720
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 19173356
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
2-(2,4-dimethylphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 92657719
(4R)-4-(4-ethoxyphenyl)-4-hydroxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 96874114
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060958
N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6144806
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide?
The IUPAC name of (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide (CID 96874191) is (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide.
What is the SMILES notation for (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide?
The canonical SMILES for (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide is CCOc1ccc([C@@H](O)CCC(=O)N/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide?
The InChIKey is APJNSVATBYRCSE-FNJJVTQMSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-2-35-24-13-9-21(10-14-24)27(33)15-16-28(34)31-30-17-22-19-32(26-6-4-3-5-25(22)26)18-20-7-11-23(29)12-8-20/h3-14,17,19,27,33H,2,15-16,18H2,1H3,(H,31,34)/b30-17-/t27-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide?
(4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide has a molecular weight of 473.55 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxyphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-hydroxybutanamide is sourced from PubChem (CID 96874191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).