6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]

C29H26N4O — CID 14228351

IUPAC6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]
SMILESCN1c2ncccc2C(C)(C)C12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2
InChIInChI=1S/C29H26N4O/c1-28(2)22-12-8-15-30-27(22)32(3)29(28)18-31-26-21-11-6-5-10-20(21)24(17-25(26)34-29)33-16-14-19-9-4-7-13-23(19)33/h4-13,15,17-18H,14,16H2,1-3H3
InChIKeyWBLMUMWCZWYOFZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.15
Rot. Bonds1

About 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]

6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine] (PubChem CID 14228351) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine].

Molecular Properties

Compound Name6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]
PubChem CID14228351
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]
SMILESCN1c2ncccc2C(C)(C)C12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2
InChIInChI=1S/C29H26N4O/c1-28(2)22-12-8-15-30-27(22)32(3)29(28)18-31-26-21-11-6-5-10-20(21)24(17-25(26)34-29)33-16-14-19-9-4-7-13-23(19)33/h4-13,15,17-18H,14,16H2,1-3H3
InChIKeyWBLMUMWCZWYOFZ-UHFFFAOYSA-N
XLogP6.15
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]?
The IUPAC name of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine] (CID 14228351) is 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine].
What is the SMILES notation for 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]?
The canonical SMILES for 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine] is CN1c2ncccc2C(C)(C)C12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2.
What is the InChIKey of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]?
The InChIKey is WBLMUMWCZWYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-28(2)22-12-8-15-30-27(22)32(3)29(28)18-31-26-21-11-6-5-10-20(21)24(17-25(26)34-29)33-16-14-19-9-4-7-13-23(19)33/h4-13,15,17-18H,14,16H2,1-3H3.
What are the key properties of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine]?
6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine] has a molecular weight of 446.55 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-pyrrolo[2,3-b]pyridine] is sourced from PubChem (CID 14228351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).