(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide

C34H30N4O4 — CID 177416686

IUPAC(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide
SMILESO=C(COc1ccc(/C=C/c2ccccc2)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C34H30N4O4/c39-32-13-7-4-10-26(32)22-36-38-34(41)31(20-27-21-35-30-12-6-5-11-29(27)30)37-33(40)23-42-28-18-16-25(17-19-28)15-14-24-8-2-1-3-9-24/h1-19,21-22,31,35,39H,20,23H2,(H,37,40)(H,38,41)/b15-14+,36-22+/t31-/m0/s1
InChIKeyQHEBCUXLCZMFCY-QBUITWBOSA-N
MW558.64 g/mol
LogP5.30
Rot. Bonds11

About (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide

(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide (PubChem CID 177416686) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide
PubChem CID177416686
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide
SMILESO=C(COc1ccc(/C=C/c2ccccc2)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C34H30N4O4/c39-32-13-7-4-10-26(32)22-36-38-34(41)31(20-27-21-35-30-12-6-5-11-29(27)30)37-33(40)23-42-28-18-16-25(17-19-28)15-14-24-8-2-1-3-9-24/h1-19,21-22,31,35,39H,20,23H2,(H,37,40)(H,38,41)/b15-14+,36-22+/t31-/m0/s1
InChIKeyQHEBCUXLCZMFCY-QBUITWBOSA-N
XLogP5.30
TPSA115.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24963029
amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 92842789
tert-butyl N-[3-(1H-indol-3-yl)-1-oxo-1-[2-(quinolin-6-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 4292722
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441
N-[(E)-1H-indol-3-ylmethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 135642435
2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
CID 126009598
benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 137071903

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide (CID 177416686) is (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide is O=C(COc1ccc(/C=C/c2ccccc2)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccccc1O.
What is the InChIKey of (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide?
The InChIKey is QHEBCUXLCZMFCY-QBUITWBOSA-N. The full InChI is InChI=1S/C34H30N4O4/c39-32-13-7-4-10-26(32)22-36-38-34(41)31(20-27-21-35-30-12-6-5-11-29(27)30)37-33(40)23-42-28-18-16-25(17-19-28)15-14-24-8-2-1-3-9-24/h1-19,21-22,31,35,39H,20,23H2,(H,37,40)(H,38,41)/b15-14+,36-22+/t31-/m0/s1.
What are the key properties of (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide?
(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide has a molecular weight of 558.64 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide is sourced from PubChem (CID 177416686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).