tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C23H25ClN4O3 — CID 24963029

IUPACtert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O3/c1-23(2,3)31-22(30)27-20(12-16-14-25-19-10-5-4-9-18(16)19)21(29)28-26-13-15-7-6-8-17(24)11-15/h4-11,13-14,20,25H,12H2,1-3H3,(H,27,30)(H,28,29)/b26-13+/t20-/m0/s1
InChIKeyVWLKQLFCMXIVKR-SCRDLHCBSA-N
MW440.93 g/mol
LogP4.41
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 24963029) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID24963029
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Nametert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O3/c1-23(2,3)31-22(30)27-20(12-16-14-25-19-10-5-4-9-18(16)19)21(29)28-26-13-15-7-6-8-17(24)11-15/h4-11,13-14,20,25H,12H2,1-3H3,(H,27,30)(H,28,29)/b26-13+/t20-/m0/s1
InChIKeyVWLKQLFCMXIVKR-SCRDLHCBSA-N
XLogP4.41
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.41
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

tert-butyl N-[3-(1H-indol-3-yl)-1-oxo-1-[2-(quinolin-6-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 4292722
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 136888581
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 42034300
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126004815
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 24963029) is tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is VWLKQLFCMXIVKR-SCRDLHCBSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-23(2,3)31-22(30)27-20(12-16-14-25-19-10-5-4-9-18(16)19)21(29)28-26-13-15-7-6-8-17(24)11-15/h4-11,13-14,20,25H,12H2,1-3H3,(H,27,30)(H,28,29)/b26-13+/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 440.93 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24963029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).