2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate

C27H26N2O3 — CID 14618270

IUPAC2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C27H26N2O3/c1-18(2)25(30)31-16-15-29-22-12-8-7-11-21(22)26(3,4)27(29)17-28-24-20-10-6-5-9-19(20)13-14-23(24)32-27/h5-14,17H,1,15-16H2,2-4H3
InChIKeyAYPHRVWKCYQQDY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.55
Rot. Bonds4

About 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate

2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate (PubChem CID 14618270) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
PubChem CID14618270
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C27H26N2O3/c1-18(2)25(30)31-16-15-29-22-12-8-7-11-21(22)26(3,4)27(29)17-28-24-20-10-6-5-9-19(20)13-14-23(24)32-27/h5-14,17H,1,15-16H2,2-4H3
InChIKeyAYPHRVWKCYQQDY-UHFFFAOYSA-N
XLogP5.55
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.55
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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Related Compounds

(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
2-[(2R)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate;bis(sulfur trioxide);bis(2-[(2R)-3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl]ethyl 2-methylprop-2-enoate)
CID 167590455
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540350
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 139835024
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
CID 58852825
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate
CID 158025558
1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 23238742
1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304

Frequently Asked Questions

What is the IUPAC name of 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate (CID 14618270) is 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is AYPHRVWKCYQQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-18(2)25(30)31-16-15-29-22-12-8-7-11-21(22)26(3,4)27(29)17-28-24-20-10-6-5-9-19(20)13-14-23(24)32-27/h5-14,17H,1,15-16H2,2-4H3.
What are the key properties of 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate?
2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 426.52 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 14618270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).