ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C25H27N5O5 — CID 126006033

IUPACethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1ccc(OCC#N)c(OCC)c1
InChIInChI=1S/C25H27N5O5/c1-3-33-23-13-17(9-10-22(23)35-12-11-26)15-28-30-24(31)21(29-25(32)34-4-2)14-18-16-27-20-8-6-5-7-19(18)20/h5-10,13,15-16,21,27H,3-4,12,14H2,1-2H3,(H,29,32)(H,30,31)/b28-15-/t21-/m1/s1
InChIKeyCSHWZTWUCNSNQX-WWINXXQNSA-N
MW477.52 g/mol
LogP3.28
Rot. Bonds11

About ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126006033) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126006033
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Nameethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1ccc(OCC#N)c(OCC)c1
InChIInChI=1S/C25H27N5O5/c1-3-33-23-13-17(9-10-22(23)35-12-11-26)15-28-30-24(31)21(29-25(32)34-4-2)14-18-16-27-20-8-6-5-7-19(18)20/h5-10,13,15-16,21,27H,3-4,12,14H2,1-2H3,(H,29,32)(H,30,31)/b28-15-/t21-/m1/s1
InChIKeyCSHWZTWUCNSNQX-WWINXXQNSA-N
XLogP3.28
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
CID 126009598
(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 126025831
2-methylpropyl N-[(2R)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 40586800
tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24963029
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)-1-[[(2S)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126011610
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
2-methylpropyl N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135464710
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137152069
ethyl N-[(2R)-1-(5-chloro-2-methoxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126011247

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 126006033) is ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1ccc(OCC#N)c(OCC)c1.
What is the InChIKey of ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is CSHWZTWUCNSNQX-WWINXXQNSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-3-33-23-13-17(9-10-22(23)35-12-11-26)15-28-30-24(31)21(29-25(32)34-4-2)14-18-16-27-20-8-6-5-7-19(18)20/h5-10,13,15-16,21,27H,3-4,12,14H2,1-2H3,(H,29,32)(H,30,31)/b28-15-/t21-/m1/s1.
What are the key properties of ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 477.52 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126006033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).