(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate

C40H54N2O3 — CID 58912271

IUPAC(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C40H54N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37(43)44-32-27-25-31-26-28-36-38(33(31)29-32)41-30-40(45-36)39(2,3)34-22-20-21-23-35(34)42(40)4/h20-23,25-30H,5-19,24H2,1-4H3
InChIKeyIVSCYLYQBHANRC-UHFFFAOYSA-N
MW610.88 g/mol
LogP11.23
Rot. Bonds17

About (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate

(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate (PubChem CID 58912271) has the molecular formula C40H54N2O3 and a molecular weight of 610.88 g/mol. Its IUPAC name is (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate.

Molecular Properties

Compound Name(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
PubChem CID58912271
Molecular FormulaC40H54N2O3
Molecular Weight610.88 g/mol
Exact Mass610.41
IUPAC Name(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C40H54N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37(43)44-32-27-25-31-26-28-36-38(33(31)29-32)41-30-40(45-36)39(2,3)34-22-20-21-23-35(34)42(40)4/h20-23,25-30H,5-19,24H2,1-4H3
InChIKeyIVSCYLYQBHANRC-UHFFFAOYSA-N
XLogP11.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
CID 12039437
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
(6-cyano-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5'-yl) 2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetate
CID 58912254
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate
CID 58381783
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22486103
[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite
CID 144690679
(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
CID 139200847

Frequently Asked Questions

What is the IUPAC name of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate?
The IUPAC name of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate (CID 58912271) is (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate.
What is the SMILES notation for (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate?
The canonical SMILES for (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate?
The InChIKey is IVSCYLYQBHANRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37(43)44-32-27-25-31-26-28-36-38(33(31)29-32)41-30-40(45-36)39(2,3)34-22-20-21-23-35(34)42(40)4/h20-23,25-30H,5-19,24H2,1-4H3.
What are the key properties of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate?
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate has a molecular weight of 610.88 g/mol, XLogP of 11.23, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate is sourced from PubChem (CID 58912271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).