8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]

C26H22N2O4S — CID 3527583

IUPAC8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2ccc3c(sc4ccccc43)c2C1(C)C
InChIInChI=1S/C26H22N2O4S/c1-25(2)22-19(10-9-18-17-7-5-6-8-21(17)33-24(18)22)27(3)26(25)12-11-15-13-16(28(29)30)14-20(31-4)23(15)32-26/h5-14H,1-4H3
InChIKeySPYPNEXPKHCSCL-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.50
Rot. Bonds2

About 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]

8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene] (PubChem CID 3527583) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene].

Molecular Properties

Compound Name8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]
PubChem CID3527583
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2ccc3c(sc4ccccc43)c2C1(C)C
InChIInChI=1S/C26H22N2O4S/c1-25(2)22-19(10-9-18-17-7-5-6-8-21(17)33-24(18)22)27(3)26(25)12-11-15-13-16(28(29)30)14-20(31-4)23(15)32-26/h5-14H,1-4H3
InChIKeySPYPNEXPKHCSCL-UHFFFAOYSA-N
XLogP6.50
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]?
The IUPAC name of 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene] (CID 3527583) is 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene].
What is the SMILES notation for 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]?
The canonical SMILES for 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(C)c2ccc3c(sc4ccccc43)c2C1(C)C.
What is the InChIKey of 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]?
The InChIKey is SPYPNEXPKHCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-25(2)22-19(10-9-18-17-7-5-6-8-21(17)33-24(18)22)27(3)26(25)12-11-15-13-16(28(29)30)14-20(31-4)23(15)32-26/h5-14H,1-4H3.
What are the key properties of 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene]?
8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene] has a molecular weight of 458.54 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-methoxy-1,1,3-trimethyl-6'-nitrospiro[[1]benzothiolo[2,3-e]indole-2,2'-chromene] is sourced from PubChem (CID 3527583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).