(2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]

C26H21ClN2O — CID 45356251

IUPAC(2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
SMILESCN1c2ccc(Cl)cc2C(C)(C)[C@]12C=Nc1c(c3ccccc3c3ccccc13)O2
InChIInChI=1S/C26H21ClN2O/c1-25(2)21-14-16(27)12-13-22(21)29(3)26(25)15-28-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)24(23)30-26/h4-15H,1-3H3/t26-/m1/s1
InChIKeyWQXPQBJFCUXKJV-AREMUKBSSA-N
MW412.92 g/mol
LogP6.86
Rot. Bonds

About (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]

(2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] (PubChem CID 45356251) has the molecular formula C26H21ClN2O and a molecular weight of 412.92 g/mol. Its IUPAC name is (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine].

Molecular Properties

Compound Name(2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
PubChem CID45356251
Molecular FormulaC26H21ClN2O
Molecular Weight412.92 g/mol
Exact Mass412.13
IUPAC Name(2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
SMILESCN1c2ccc(Cl)cc2C(C)(C)[C@]12C=Nc1c(c3ccccc3c3ccccc13)O2
InChIInChI=1S/C26H21ClN2O/c1-25(2)21-14-16(27)12-13-22(21)29(3)26(25)15-28-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)24(23)30-26/h4-15H,1-3H3/t26-/m1/s1
InChIKeyWQXPQBJFCUXKJV-AREMUKBSSA-N
XLogP6.86
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
The IUPAC name of (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] (CID 45356251) is (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine].
What is the SMILES notation for (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
The canonical SMILES for (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] is CN1c2ccc(Cl)cc2C(C)(C)[C@]12C=Nc1c(c3ccccc3c3ccccc13)O2.
What is the InChIKey of (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
The InChIKey is WQXPQBJFCUXKJV-AREMUKBSSA-N. The full InChI is InChI=1S/C26H21ClN2O/c1-25(2)21-14-16(27)12-13-22(21)29(3)26(25)15-28-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)24(23)30-26/h4-15H,1-3H3/t26-/m1/s1.
What are the key properties of (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
(2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] has a molecular weight of 412.92 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] is sourced from PubChem (CID 45356251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).