2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid

C25H27IN4O7 — CID 126009598

IUPAC2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
SMILESCCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1cc(I)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C25H27IN4O7/c1-3-35-21-10-15(9-18(26)23(21)37-14-22(31)32)12-28-30-24(33)20(29-25(34)36-4-2)11-16-13-27-19-8-6-5-7-17(16)19/h5-10,12-13,20,27H,3-4,11,14H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/b28-12-/t20-/m1/s1
InChIKeyQNCAPSMZXRORAA-CMPAKTMASA-N
MW622.42 g/mol
LogP3.44
Rot. Bonds12

About 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid (PubChem CID 126009598) has the molecular formula C25H27IN4O7 and a molecular weight of 622.42 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
PubChem CID126009598
Molecular FormulaC25H27IN4O7
Molecular Weight622.42 g/mol
Exact Mass622.09
IUPAC Name2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
SMILESCCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1cc(I)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C25H27IN4O7/c1-3-35-21-10-15(9-18(26)23(21)37-14-22(31)32)12-28-30-24(33)20(29-25(34)36-4-2)11-16-13-27-19-8-6-5-7-17(16)19/h5-10,12-13,20,27H,3-4,11,14H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/b28-12-/t20-/m1/s1
InChIKeyQNCAPSMZXRORAA-CMPAKTMASA-N
XLogP3.44
TPSA151.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.42
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(2R)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126006033
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126007897
ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137152069
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
tert-butyl N-[(2S)-1-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24963029
2-methylpropyl N-[(2R)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 40586800
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2008799
tert-butyl N-[3-(1H-indol-3-yl)-1-oxo-1-[2-(quinolin-6-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 4292722
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)-2-[[2-[4-[(E)-2-phenylethenyl]phenoxy]acetyl]amino]propanamide
CID 177416686

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid (CID 126009598) is 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid is CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1cc(I)c(OCC(=O)O)c(OCC)c1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?
The InChIKey is QNCAPSMZXRORAA-CMPAKTMASA-N. The full InChI is InChI=1S/C25H27IN4O7/c1-3-35-21-10-15(9-18(26)23(21)37-14-22(31)32)12-28-30-24(33)20(29-25(34)36-4-2)11-16-13-27-19-8-6-5-7-17(16)19/h5-10,12-13,20,27H,3-4,11,14H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/b28-12-/t20-/m1/s1.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid has a molecular weight of 622.42 g/mol, XLogP of 3.44, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[[(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126009598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).