methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate

C25H21NO5 — CID 76677880

IUPACmethyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1
InChIInChI=1S/C25H21NO5/c1-29-22(27)12-11-19-7-4-8-21-23(19)26(24(28)25(21)30-13-14-31-25)16-17-9-10-18-5-2-3-6-20(18)15-17/h2-12,15H,13-14,16H2,1H3
InChIKeyCHMMLTKWCZEWHS-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate

methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate (PubChem CID 76677880) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate
PubChem CID76677880
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1
InChIInChI=1S/C25H21NO5/c1-29-22(27)12-11-19-7-4-8-21-23(19)26(24(28)25(21)30-13-14-31-25)16-17-9-10-18-5-2-3-6-20(18)15-17/h2-12,15H,13-14,16H2,1H3
InChIKeyCHMMLTKWCZEWHS-UHFFFAOYSA-N
XLogP3.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate (CID 76677880) is methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate is COC(=O)C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1.
What is the InChIKey of methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate?
The InChIKey is CHMMLTKWCZEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-29-22(27)12-11-19-7-4-8-21-23(19)26(24(28)25(21)30-13-14-31-25)16-17-9-10-18-5-2-3-6-20(18)15-17/h2-12,15H,13-14,16H2,1H3.
What are the key properties of methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate?
methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]prop-2-enoate is sourced from PubChem (CID 76677880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).