methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate

C24H22N2O3 — CID 58338888

IUPACmethyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
SMILESCOC(=O)c1ccc2c3c(ccc2c1)OC1(C=N3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H22N2O3/c1-23(2)18-7-5-6-8-19(18)26(3)24(23)14-25-21-17-11-9-16(22(27)28-4)13-15(17)10-12-20(21)29-24/h5-14H,1-4H3
InChIKeyKKYZJFVSZLVATG-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.84
Rot. Bonds1

About methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate

methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate (PubChem CID 58338888) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate.

Molecular Properties

Compound Namemethyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
PubChem CID58338888
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Namemethyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
SMILESCOC(=O)c1ccc2c3c(ccc2c1)OC1(C=N3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H22N2O3/c1-23(2)18-7-5-6-8-19(18)26(3)24(23)14-25-21-17-11-9-16(22(27)28-4)13-15(17)10-12-20(21)29-24/h5-14H,1-4H3
InChIKeyKKYZJFVSZLVATG-UHFFFAOYSA-N
XLogP4.84
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 18622933
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
CID 139200847
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)
CID 134842896
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
(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 139067595
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
2-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 2-methylprop-2-enoate
CID 14618270

Frequently Asked Questions

What is the IUPAC name of methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate?
The IUPAC name of methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate (CID 58338888) is methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate.
What is the SMILES notation for methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate?
The canonical SMILES for methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate is COC(=O)c1ccc2c3c(ccc2c1)OC1(C=N3)N(C)c2ccccc2C1(C)C.
What is the InChIKey of methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate?
The InChIKey is KKYZJFVSZLVATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-23(2)18-7-5-6-8-19(18)26(3)24(23)14-25-21-17-11-9-16(22(27)28-4)13-15(17)10-12-20(21)29-24/h5-14H,1-4H3.
What are the key properties of methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate?
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate is sourced from PubChem (CID 58338888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).