methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate

C23H29N3O3 — CID 135138423

IUPACmethyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
SMILES[H]/N=N/c1c(NC)ccc([C@H](c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)c1C
InChIInChI=1S/C23H29N3O3/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/h6-7,9-10,12,19-20,24-25,27H,8,11H2,1-5H3/b26-24+/t19?,20-/m0/s1
InChIKeyAOWBVTNGZXNTDQ-OMQCCQNQSA-N
MW395.50 g/mol
LogP5.01
Rot. Bonds6

About methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate

methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate (PubChem CID 135138423) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
PubChem CID135138423
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
SMILES[H]/N=N/c1c(NC)ccc([C@H](c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)c1C
InChIInChI=1S/C23H29N3O3/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/h6-7,9-10,12,19-20,24-25,27H,8,11H2,1-5H3/b26-24+/t19?,20-/m0/s1
InChIKeyAOWBVTNGZXNTDQ-OMQCCQNQSA-N
XLogP5.01
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of 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) is methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate is [H]/N=N/c1c(NC)ccc([C@H](c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)c1C.
What is the InChIKey of methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate?
The InChIKey is AOWBVTNGZXNTDQ-OMQCCQNQSA-N. The full InChI is InChI=1S/C23H29N3O3/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/h6-7,9-10,12,19-20,24-25,27H,8,11H2,1-5H3/b26-24+/t19?,20-/m0/s1.
What are the key properties of methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate has a molecular weight of 395.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135138423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).