methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

C23H29N3O3 — CID 135138941

IUPACmethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)C(=O)CC2)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C23H29N3O3/c1-13-16(9-10-18(21(13)24)26(4)25)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20H,8,11,24-25H2,1-5H3
InChIKeyPZIRUGBRVQVAQM-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 135138941) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID135138941
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)C(=O)CC2)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C23H29N3O3/c1-13-16(9-10-18(21(13)24)26(4)25)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20H,8,11,24-25H2,1-5H3
InChIKeyPZIRUGBRVQVAQM-UHFFFAOYSA-N
XLogP3.35
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 135138941) is methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is COC(=O)C(C)(C)C(c1ccc2c(c1)C(=O)CC2)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is PZIRUGBRVQVAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-13-16(9-10-18(21(13)24)26(4)25)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20H,8,11,24-25H2,1-5H3.
What are the key properties of methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate has a molecular weight of 395.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is sourced from PubChem (CID 135138941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).