3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one

C38H26N2O2 — CID 170414757

IUPAC3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one
SMILESCC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c6c(cccc46)C(=O)c4ccccc4-5)ccc13)O2
InChIInChI=1S/C38H26N2O2/c1-37(2)31-12-5-6-13-32(31)40-38(37)21-39-35-25-16-14-22(20-23(25)15-19-33(35)42-38)24-17-18-28-26-8-3-4-9-29(26)36(41)30-11-7-10-27(24)34(28)30/h3-21,40H,1-2H3
InChIKeyWUUJSGBZMQHUFQ-UHFFFAOYSA-N
MW542.64 g/mol
LogP9.07
Rot. Bonds1

About 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one

3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one (PubChem CID 170414757) has the molecular formula C38H26N2O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one.

Molecular Properties

Compound Name3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one
PubChem CID170414757
Molecular FormulaC38H26N2O2
Molecular Weight542.64 g/mol
Exact Mass542.20
IUPAC Name3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one
SMILESCC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c6c(cccc46)C(=O)c4ccccc4-5)ccc13)O2
InChIInChI=1S/C38H26N2O2/c1-37(2)31-12-5-6-13-32(31)40-38(37)21-39-35-25-16-14-22(20-23(25)15-19-33(35)42-38)24-17-18-28-26-8-3-4-9-29(26)36(41)30-11-7-10-27(24)34(28)30/h3-21,40H,1-2H3
InChIKeyWUUJSGBZMQHUFQ-UHFFFAOYSA-N
XLogP9.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one?
The IUPAC name of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one (CID 170414757) is 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one.
What is the SMILES notation for 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one?
The canonical SMILES for 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one is CC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c6c(cccc46)C(=O)c4ccccc4-5)ccc13)O2.
What is the InChIKey of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one?
The InChIKey is WUUJSGBZMQHUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O2/c1-37(2)31-12-5-6-13-32(31)40-38(37)21-39-35-25-16-14-22(20-23(25)15-19-33(35)42-38)24-17-18-28-26-8-3-4-9-29(26)36(41)30-11-7-10-27(24)34(28)30/h3-21,40H,1-2H3.
What are the key properties of 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one?
3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one has a molecular weight of 542.64 g/mol, XLogP of 9.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)benzo[b]phenalen-7-one is sourced from PubChem (CID 170414757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).