N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide

C25H28FN7O3 — CID 142107599

IUPACN'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
SMILESCCN(N)/N=C(\N)Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H28FN7O3/c1-2-33(28)30-20(27)14-17-8-9-19(26)21-18(15-29-22(17)21)23(34)25(36)32-12-10-31(11-13-32)24(35)16-6-4-3-5-7-16/h3-9,15,29H,2,10-14,28H2,1H3,(H2,27,30)
InChIKeyAMYSVAMUBKUZSJ-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.48
Rot. Bonds7

About N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide

N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide (PubChem CID 142107599) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
PubChem CID142107599
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC NameN'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide
SMILESCCN(N)/N=C(\N)Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C25H28FN7O3/c1-2-33(28)30-20(27)14-17-8-9-19(26)21-18(15-29-22(17)21)23(34)25(36)32-12-10-31(11-13-32)24(35)16-6-4-3-5-7-16/h3-9,15,29H,2,10-14,28H2,1H3,(H2,27,30)
InChIKeyAMYSVAMUBKUZSJ-UHFFFAOYSA-N
XLogP1.48
TPSA141.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(7-acetyl-4-fluoro-1H-indol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 59069109
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N'-bis(methylamino)-1H-indole-7-carboximidamide
CID 72506343
methyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]prop-2-enoate
CID 72503299
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-fluoro-1H-indole-4-carbonitrile
CID 44573676
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-prop-2-enyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507831
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 10186186
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione;N-ethylformamide;morpholine
CID 142107713
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608

Frequently Asked Questions

What is the IUPAC name of N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide?
The IUPAC name of N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide (CID 142107599) is N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide.
What is the SMILES notation for N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide?
The canonical SMILES for N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide is CCN(N)/N=C(\N)Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide?
The InChIKey is AMYSVAMUBKUZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-2-33(28)30-20(27)14-17-8-9-19(26)21-18(15-29-22(17)21)23(34)25(36)32-12-10-31(11-13-32)24(35)16-6-4-3-5-7-16/h3-9,15,29H,2,10-14,28H2,1H3,(H2,27,30).
What are the key properties of N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide?
N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide has a molecular weight of 493.54 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(ethyl)amino]-2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]ethanimidamide is sourced from PubChem (CID 142107599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).