1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]

C27H34N2O5S — CID 15597268

IUPAC1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]
SMILESCCCCCCN1c2c(OC)cc(OC)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1S2
InChIInChI=1S/C27H34N2O5S/c1-7-8-9-10-13-28-24-21(16-20(32-4)17-22(24)33-5)26(2,3)27(28)12-11-18-14-19(29(30)31)15-23(34-6)25(18)35-27/h11-12,14-17H,7-10,13H2,1-6H3
InChIKeyUTPHLRHKDVZYIW-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.81
Rot. Bonds9

About 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]

1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene] (PubChem CID 15597268) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene].

Molecular Properties

Compound Name1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]
PubChem CID15597268
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]
SMILESCCCCCCN1c2c(OC)cc(OC)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1S2
InChIInChI=1S/C27H34N2O5S/c1-7-8-9-10-13-28-24-21(16-20(32-4)17-22(24)33-5)26(2,3)27(28)12-11-18-14-19(29(30)31)15-23(34-6)25(18)35-27/h11-12,14-17H,7-10,13H2,1-6H3
InChIKeyUTPHLRHKDVZYIW-UHFFFAOYSA-N
XLogP6.81
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]?
The IUPAC name of 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene] (CID 15597268) is 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene].
What is the SMILES notation for 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]?
The canonical SMILES for 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene] is CCCCCCN1c2c(OC)cc(OC)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])cc(OC)c1S2.
What is the InChIKey of 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]?
The InChIKey is UTPHLRHKDVZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-7-8-9-10-13-28-24-21(16-20(32-4)17-22(24)33-5)26(2,3)27(28)12-11-18-14-19(29(30)31)15-23(34-6)25(18)35-27/h11-12,14-17H,7-10,13H2,1-6H3.
What are the key properties of 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]?
1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene] has a molecular weight of 498.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene] is sourced from PubChem (CID 15597268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).