ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C22H24N4O3 — CID 137127339

IUPACethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@@H](CC(=O)N/N=C\c1c(C)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C22H24N4O3/c1-3-29-22(28)25-20(16-9-5-4-6-10-16)13-21(27)26-23-14-18-15(2)24-19-12-8-7-11-17(18)19/h4-12,14,20,24H,3,13H2,1-2H3,(H,25,28)(H,26,27)/b23-14-/t20-/m0/s1
InChIKeyBJDHRNCYVGZSDD-FVHJOOJJSA-N
MW392.46 g/mol
LogP3.80
Rot. Bonds7

About ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 137127339) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID137127339
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@@H](CC(=O)N/N=C\c1c(C)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C22H24N4O3/c1-3-29-22(28)25-20(16-9-5-4-6-10-16)13-21(27)26-23-14-18-15(2)24-19-12-8-7-11-17(18)19/h4-12,14,20,24H,3,13H2,1-2H3,(H,25,28)(H,26,27)/b23-14-/t20-/m0/s1
InChIKeyBJDHRNCYVGZSDD-FVHJOOJJSA-N
XLogP3.80
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.80
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'}

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Related Compounds

ethyl N-[(1R)-3-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127460
(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127465
ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127495
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
ethyl N-[(1R)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126011213
2-[3-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126008937
ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126007169
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127338
ethyl N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137022600
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
2-(2-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 968085

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 137127339) is ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@@H](CC(=O)N/N=C\c1c(C)[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is BJDHRNCYVGZSDD-FVHJOOJJSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-29-22(28)25-20(16-9-5-4-6-10-16)13-21(27)26-23-14-18-15(2)24-19-12-8-7-11-17(18)19/h4-12,14,20,24H,3,13H2,1-2H3,(H,25,28)(H,26,27)/b23-14-/t20-/m0/s1.
What are the key properties of ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 137127339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).