methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate

C24H33N3O3 — CID 155348770

IUPACmethyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
SMILESCNNc1c(NC)ccc(C(c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)c1C
InChIInChI=1S/C24H33N3O3/c1-14-17(10-11-19(25-4)22(14)27-26-5)21(24(2,3)23(29)30-6)16-8-7-15-9-12-20(28)18(15)13-16/h7-8,10-11,13,20-21,25-28H,9,12H2,1-6H3
InChIKeyULJLNTBNZJJSHQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.89
Rot. Bonds7

About methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate

methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate (PubChem CID 155348770) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
PubChem CID155348770
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Namemethyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
SMILESCNNc1c(NC)ccc(C(c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)c1C
InChIInChI=1S/C24H33N3O3/c1-14-17(10-11-19(25-4)22(14)27-26-5)21(24(2,3)23(29)30-6)16-8-7-15-9-12-20(28)18(15)13-16/h7-8,10-11,13,20-21,25-28H,9,12H2,1-6H3
InChIKeyULJLNTBNZJJSHQ-UHFFFAOYSA-N
XLogP3.89
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropyl]-2,3-dihydro-1H-inden-1-ol;methyl formate
CID 142376552
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-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 145209894
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
CID 134588421
methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate
CID 134589175
dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate
CID 157424151
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
CID 163684801
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146413001
(3S)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 155904489
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 142376531

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
The IUPAC name of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate (CID 155348770) is methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate is CNNc1c(NC)ccc(C(c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)c1C.
What is the InChIKey of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
The InChIKey is ULJLNTBNZJJSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-14-17(10-11-19(25-4)22(14)27-26-5)21(24(2,3)23(29)30-6)16-8-7-15-9-12-20(28)18(15)13-16/h7-8,10-11,13,20-21,25-28H,9,12H2,1-6H3.
What are the key properties of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate?
methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate has a molecular weight of 411.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate is sourced from PubChem (CID 155348770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).