3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]

C35H37N3O — CID 18365546

IUPAC3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
SMILESCC(C)CN1c2ccccc2C(C)(C)C12C=Nc1cc(-c3ccc(N4CCCC4)cc3)c3ccccc3c1O2
InChIInChI=1S/C35H37N3O/c1-24(2)22-38-32-14-8-7-13-30(32)34(3,4)35(38)23-36-31-21-29(27-11-5-6-12-28(27)33(31)39-35)25-15-17-26(18-16-25)37-19-9-10-20-37/h5-8,11-18,21,23-24H,9-10,19-20,22H2,1-4H3
InChIKeyDUMLMJFZHYTVST-UHFFFAOYSA-N
MW515.70 g/mol
LogP8.35
Rot. Bonds4

About 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]

3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (PubChem CID 18365546) has the molecular formula C35H37N3O and a molecular weight of 515.70 g/mol. Its IUPAC name is 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
PubChem CID18365546
Molecular FormulaC35H37N3O
Molecular Weight515.70 g/mol
Exact Mass515.29
IUPAC Name3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
SMILESCC(C)CN1c2ccccc2C(C)(C)C12C=Nc1cc(-c3ccc(N4CCCC4)cc3)c3ccccc3c1O2
InChIInChI=1S/C35H37N3O/c1-24(2)22-38-32-14-8-7-13-30(32)34(3,4)35(38)23-36-31-21-29(27-11-5-6-12-28(27)33(31)39-35)25-15-17-26(18-16-25)37-19-9-10-20-37/h5-8,11-18,21,23-24H,9-10,19-20,22H2,1-4H3
InChIKeyDUMLMJFZHYTVST-UHFFFAOYSA-N
XLogP8.35
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (CID 18365546) is 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is CC(C)CN1c2ccccc2C(C)(C)C12C=Nc1cc(-c3ccc(N4CCCC4)cc3)c3ccccc3c1O2.
What is the InChIKey of 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The InChIKey is DUMLMJFZHYTVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O/c1-24(2)22-38-32-14-8-7-13-30(32)34(3,4)35(38)23-36-31-21-29(27-11-5-6-12-28(27)33(31)39-35)25-15-17-26(18-16-25)37-19-9-10-20-37/h5-8,11-18,21,23-24H,9-10,19-20,22H2,1-4H3.
What are the key properties of 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] has a molecular weight of 515.70 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-1'-(2-methylpropyl)-6-(4-pyrrolidin-1-ylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is sourced from PubChem (CID 18365546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).