methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate

C23H30ClN3O2 — CID 135138771

IUPACmethyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc3c(c2)C(Cl)CC3)C(C)(C)C(=O)OC)c(C)c1NN
InChIInChI=1S/C23H30ClN3O2/c1-13-16(9-11-19(26-4)21(13)27-25)20(23(2,3)22(28)29-5)15-7-6-14-8-10-18(24)17(14)12-15/h6-7,9,11-12,18,20,26-27H,8,10,25H2,1-5H3
InChIKeyBLDRHLCBLNMVGN-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.88
Rot. Bonds6

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

methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate (PubChem CID 135138771) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
PubChem CID135138771
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Namemethyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
SMILESCNc1ccc(C(c2ccc3c(c2)C(Cl)CC3)C(C)(C)C(=O)OC)c(C)c1NN
InChIInChI=1S/C23H30ClN3O2/c1-13-16(9-11-19(26-4)21(13)27-25)20(23(2,3)22(28)29-5)15-7-6-14-8-10-18(24)17(14)12-15/h6-7,9,11-12,18,20,26-27H,8,10,25H2,1-5H3
InChIKeyBLDRHLCBLNMVGN-UHFFFAOYSA-N
XLogP4.88
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate (CID 135138771) is methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate is CNc1ccc(C(c2ccc3c(c2)C(Cl)CC3)C(C)(C)C(=O)OC)c(C)c1NN.
What is the InChIKey of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate?
The InChIKey is BLDRHLCBLNMVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-13-16(9-11-19(26-4)21(13)27-25)20(23(2,3)22(28)29-5)15-7-6-14-8-10-18(24)17(14)12-15/h6-7,9,11-12,18,20,26-27H,8,10,25H2,1-5H3.
What are the key properties of methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate?
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate has a molecular weight of 415.97 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135138771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).