methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate

C24H25NO3 — CID 66917703

IUPACmethyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
SMILESCOC(=O)C=CC1=C2N(Cc3ccc4ccccc4c3)C(=O)CC2(C)CCC1
InChIInChI=1S/C24H25NO3/c1-24-13-5-8-19(11-12-22(27)28-2)23(24)25(21(26)15-24)16-17-9-10-18-6-3-4-7-20(18)14-17/h3-4,6-7,9-12,14H,5,8,13,15-16H2,1-2H3
InChIKeyUDXGRUCPAPFHLS-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.75
Rot. Bonds4

About methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate

methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate (PubChem CID 66917703) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
PubChem CID66917703
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Namemethyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
SMILESCOC(=O)C=CC1=C2N(Cc3ccc4ccccc4c3)C(=O)CC2(C)CCC1
InChIInChI=1S/C24H25NO3/c1-24-13-5-8-19(11-12-22(27)28-2)23(24)25(21(26)15-24)16-17-9-10-18-6-3-4-7-20(18)14-17/h3-4,6-7,9-12,14H,5,8,13,15-16H2,1-2H3
InChIKeyUDXGRUCPAPFHLS-UHFFFAOYSA-N
XLogP4.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-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 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate (CID 66917703) is methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate is COC(=O)C=CC1=C2N(Cc3ccc4ccccc4c3)C(=O)CC2(C)CCC1.
What is the InChIKey of methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
The InChIKey is UDXGRUCPAPFHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24-13-5-8-19(11-12-22(27)28-2)23(24)25(21(26)15-24)16-17-9-10-18-6-3-4-7-20(18)14-17/h3-4,6-7,9-12,14H,5,8,13,15-16H2,1-2H3.
What are the key properties of methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate?
methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3a-methyl-1-(naphthalen-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate is sourced from PubChem (CID 66917703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).