[3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium

C23H28N3O3+ — CID 142376619

IUPAC[3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium
SMILESCNc1ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c(C)c1N=[NH2+]
InChIInChI=1S/C23H27N3O3/c1-13-16(9-10-18(25-4)21(13)26-24)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3/p+1
InChIKeyAJYIIWZEJWRKAX-UHFFFAOYSA-O
MW394.50 g/mol
LogP3.34
Rot. Bonds6

About [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium

[3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium (PubChem CID 142376619) has the molecular formula C23H28N3O3+ and a molecular weight of 394.50 g/mol. Its IUPAC name is [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium.

Molecular Properties

Compound Name[3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium
PubChem CID142376619
Molecular FormulaC23H28N3O3+
Molecular Weight394.50 g/mol
Exact Mass394.21
IUPAC Name[3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium
SMILESCNc1ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c(C)c1N=[NH2+]
InChIInChI=1S/C23H27N3O3/c1-13-16(9-10-18(25-4)21(13)26-24)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3/p+1
InChIKeyAJYIIWZEJWRKAX-UHFFFAOYSA-O
XLogP3.34
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-[7-(methylamino)-2,3-dihydro-1H-inden-4-yl]phenyl]cyclopropane-1-carboxylate
CID 123305689
ethyl 3-[3-amino-5-ethyl-4-(methylamino)phenyl]-3-[3-[2,2-dimethylpropyl-[(2Z,3Z)-2-pentan-2-ylidenehexa-3,5-dienyl]amino]-2,3-dihydro-1H-inden-5-yl]propanoate
CID 134601334
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
CID 134601371
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 134601590
Methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135136748
Methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135136749
methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
CID 135138423
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 135138769
methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
CID 135138770
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(3,4-dimethylphenyl)-2,2-dimethylpropanoate
CID 135138829
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
CID 135138866

Frequently Asked Questions

What is the IUPAC name of [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium?
The IUPAC name of [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium (CID 142376619) is [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium.
What is the SMILES notation for [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium?
The canonical SMILES for [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium is CNc1ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c(C)c1N=[NH2+].
What is the InChIKey of [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium?
The InChIKey is AJYIIWZEJWRKAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3/c1-13-16(9-10-18(25-4)21(13)26-24)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3/p+1.
What are the key properties of [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium?
[3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium has a molecular weight of 394.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methoxy-2,2-dimethyl-3-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)propyl]-2-methyl-6-(methylamino)phenyl]iminoazanium is sourced from PubChem (CID 142376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).