(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide

C23H25ClN4O3 — CID 126163801

IUPAC(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide
SMILESCC(C)n1cc(/C=N\NC(=O)[C@@H](C)NC(=O)COc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C23H25ClN4O3/c1-15(2)28-13-17(18-8-4-6-10-20(18)28)12-25-27-23(30)16(3)26-22(29)14-31-21-11-7-5-9-19(21)24/h4-13,15-16H,14H2,1-3H3,(H,26,29)(H,27,30)/b25-12-/t16-/m1/s1
InChIKeyVYZZXVLQIQMDNX-YQWDGLBASA-N
MW440.93 g/mol
LogP3.91
Rot. Bonds8

About (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide

(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide (PubChem CID 126163801) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide
PubChem CID126163801
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide
SMILESCC(C)n1cc(/C=N\NC(=O)[C@@H](C)NC(=O)COc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C23H25ClN4O3/c1-15(2)28-13-17(18-8-4-6-10-20(18)28)12-25-27-23(30)16(3)26-22(29)14-31-21-11-7-5-9-19(21)24/h4-13,15-16H,14H2,1-3H3,(H,26,29)(H,27,30)/b25-12-/t16-/m1/s1
InChIKeyVYZZXVLQIQMDNX-YQWDGLBASA-N
XLogP3.91
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.91
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

(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
CID 126181006
2,4-dichloro-N-[(2R)-3-methyl-1-oxo-1-[(2Z)-2-[(1-propan-2-ylindol-3-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 126165383
2-[5-[(Z)-[[(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126170071
propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126168529
(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126016828
2-(2-chlorophenoxy)-N-[(4-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3361863
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 5446389
2-(2-cyanophenoxy)-N-[(1-methylindol-3-yl)methylideneamino]acetamide
CID 831295
2-[2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104421
2-fluoro-N-[2-oxo-2-[(2Z)-2-[(1-propan-2-ylindol-3-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 126163559
2-(2,3-dimethylphenoxy)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 5426229
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 19190815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide (CID 126163801) is (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide is CC(C)n1cc(/C=N\NC(=O)[C@@H](C)NC(=O)COc2ccccc2Cl)c2ccccc21.
What is the InChIKey of (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide?
The InChIKey is VYZZXVLQIQMDNX-YQWDGLBASA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-15(2)28-13-17(18-8-4-6-10-20(18)28)12-25-27-23(30)16(3)26-22(29)14-31-21-11-7-5-9-19(21)24/h4-13,15-16H,14H2,1-3H3,(H,26,29)(H,27,30)/b25-12-/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide?
(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide has a molecular weight of 440.93 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide is sourced from PubChem (CID 126163801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).