methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C20H22N2O2 — CID 58613989

IUPACmethyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccncc1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)7-3-16-2-5-18-17(14-16)4-6-19(18)22-13-10-15-8-11-21-12-9-15/h2-3,5,7-9,11-12,14,19,22H,4,6,10,13H2,1H3/b7-3+
InChIKeyMLEQRZXMDYRLPL-XVNBXDOJSA-N
MW322.41 g/mol
LogP3.09
Rot. Bonds6

About methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613989) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58613989
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccncc1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)7-3-16-2-5-18-17(14-16)4-6-19(18)22-13-10-15-8-11-21-12-9-15/h2-3,5,7-9,11-12,14,19,22H,4,6,10,13H2,1H3/b7-3+
InChIKeyMLEQRZXMDYRLPL-XVNBXDOJSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613989) is methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2NCCc1ccncc1.
What is the InChIKey of methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is MLEQRZXMDYRLPL-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-20(23)7-3-16-2-5-18-17(14-16)4-6-19(18)22-13-10-15-8-11-21-12-9-15/h2-3,5,7-9,11-12,14,19,22H,4,6,10,13H2,1H3/b7-3+.
What are the key properties of methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 322.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).