(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C26H26N4O3S — CID 137127465

IUPAC(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2c(C)[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C26H26N4O3S/c1-18-12-14-21(15-13-18)34(32,33)30-25(20-8-4-3-5-9-20)16-26(31)29-27-17-23-19(2)28-24-11-7-6-10-22(23)24/h3-15,17,25,28,30H,16H2,1-2H3,(H,29,31)/b27-17-/t25-/m1/s1
InChIKeyMMJYVVRSTUKDJR-GKZBKZLQSA-N
MW474.59 g/mol
LogP4.34
Rot. Bonds8

About (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 137127465) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID137127465
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2c(C)[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C26H26N4O3S/c1-18-12-14-21(15-13-18)34(32,33)30-25(20-8-4-3-5-9-20)16-26(31)29-27-17-23-19(2)28-24-11-7-6-10-22(23)24/h3-15,17,25,28,30H,16H2,1-2H3,(H,29,31)/b27-17-/t25-/m1/s1
InChIKeyMMJYVVRSTUKDJR-GKZBKZLQSA-N
XLogP4.34
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

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Related Compounds

ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127339
(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 135905622
(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559
3-[4-[(Z)-[[(3R)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126341675
(3R)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126007459
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127509
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
(3R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126009334
(3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010253
(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126006070
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136624437
N'-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135574727

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 137127465) is (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2c(C)[nH]c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is MMJYVVRSTUKDJR-GKZBKZLQSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18-12-14-21(15-13-18)34(32,33)30-25(20-8-4-3-5-9-20)16-26(31)29-27-17-23-19(2)28-24-11-7-6-10-22(23)24/h3-15,17,25,28,30H,16H2,1-2H3,(H,29,31)/b27-17-/t25-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 474.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 137127465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).