methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate

C23H30N2O3 — CID 134601316

IUPACmethyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCNc1c(OC)cc(C(CC(=O)OC)c2ccc3c(c2)C(C)CC3)c(C)c1N
InChIInChI=1S/C23H30N2O3/c1-13-6-7-15-8-9-16(10-17(13)15)19(12-21(26)28-5)18-11-20(27-4)23(25-3)22(24)14(18)2/h8-11,13,19,25H,6-7,12,24H2,1-5H3
InChIKeyPPKOSBOGJUQWOU-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.37
Rot. Bonds6

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

methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate (PubChem CID 134601316) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate
PubChem CID134601316
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCNc1c(OC)cc(C(CC(=O)OC)c2ccc3c(c2)C(C)CC3)c(C)c1N
InChIInChI=1S/C23H30N2O3/c1-13-6-7-15-8-9-16(10-17(13)15)19(12-21(26)28-5)18-11-20(27-4)23(25-3)22(24)14(18)2/h8-11,13,19,25H,6-7,12,24H2,1-5H3
InChIKeyPPKOSBOGJUQWOU-UHFFFAOYSA-N
XLogP4.37
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate?
The IUPAC name of methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate (CID 134601316) is methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate is CNc1c(OC)cc(C(CC(=O)OC)c2ccc3c(c2)C(C)CC3)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate?
The InChIKey is PPKOSBOGJUQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-13-6-7-15-8-9-16(10-17(13)15)19(12-21(26)28-5)18-11-20(27-4)23(25-3)22(24)14(18)2/h8-11,13,19,25H,6-7,12,24H2,1-5H3.
What are the key properties of methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate?
methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate has a molecular weight of 382.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-methoxy-2-methyl-4-(methylamino)phenyl]-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)propanoate is sourced from PubChem (CID 134601316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).