[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron

C28H34FeN2O5 — CID 159565640

IUPAC[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
SMILESCCCCC(=O)NC1(c2ccc(C(C)C)cc2OC(=O)CCCC)C(=O)c2cccc(N)c2C1=O.[Fe]
InChIInChI=1S/C28H34N2O5.Fe/c1-5-7-12-23(31)30-28(26(33)19-10-9-11-21(29)25(19)27(28)34)20-15-14-18(17(3)4)16-22(20)35-24(32)13-8-6-2;/h9-11,14-17H,5-8,12-13,29H2,1-4H3,(H,30,31);
InChIKeyMHDWKDVYDIKLNA-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.07
Rot. Bonds10

About [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron

[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron (PubChem CID 159565640) has the molecular formula C28H34FeN2O5 and a molecular weight of 534.43 g/mol. Its IUPAC name is [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron.

Molecular Properties

Compound Name[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
PubChem CID159565640
Molecular FormulaC28H34FeN2O5
Molecular Weight534.43 g/mol
Exact Mass534.18
IUPAC Name[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
SMILESCCCCC(=O)NC1(c2ccc(C(C)C)cc2OC(=O)CCCC)C(=O)c2cccc(N)c2C1=O.[Fe]
InChIInChI=1S/C28H34N2O5.Fe/c1-5-7-12-23(31)30-28(26(33)19-10-9-11-21(29)25(19)27(28)34)20-15-14-18(17(3)4)16-22(20)35-24(32)13-8-6-2;/h9-11,14-17H,5-8,12-13,29H2,1-4H3,(H,30,31);
InChIKeyMHDWKDVYDIKLNA-UHFFFAOYSA-N
XLogP5.07
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate
CID 71477751
2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172683750
2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
CID 172857555
N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
CID 140639211
N-[4-amino-1,3-dioxo-2-(4-propan-2-ylphenyl)inden-2-yl]acetamide
CID 141356074
[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
CID 138714422
2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172692431
ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate
CID 71477447
N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
CID 134250429
[2-(2-acetamido-1,3-dioxoinden-2-yl)-5-propan-2-ylphenyl] phenyl carbonate
CID 71478171
[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate
CID 138662068
N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]cyclopropanecarboxamide
CID 71477294

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron?
The IUPAC name of [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron (CID 159565640) is [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron.
What is the SMILES notation for [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron?
The canonical SMILES for [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron is CCCCC(=O)NC1(c2ccc(C(C)C)cc2OC(=O)CCCC)C(=O)c2cccc(N)c2C1=O.[Fe].
What is the InChIKey of [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron?
The InChIKey is MHDWKDVYDIKLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5.Fe/c1-5-7-12-23(31)30-28(26(33)19-10-9-11-21(29)25(19)27(28)34)20-15-14-18(17(3)4)16-22(20)35-24(32)13-8-6-2;/h9-11,14-17H,5-8,12-13,29H2,1-4H3,(H,30,31);.
What are the key properties of [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron?
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron has a molecular weight of 534.43 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron is sourced from PubChem (CID 159565640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).