3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione

C29H26N2O4S — CID 139378688

IUPAC3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
SMILESCC1CCCc2c1ccc1c2C(=O)C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccc(N)cc3)C12
InChIInChI=1S/C29H26N2O4S/c1-17-6-5-9-22-21(17)14-15-23-25(22)28(32)29(33)26-24(18-7-3-2-4-8-18)16-31(27(23)26)36(34,35)20-12-10-19(30)11-13-20/h2-4,7-8,10-17,26-27H,5-6,9,30H2,1H3
InChIKeyGANPNLKAEIQVOI-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.88
Rot. Bonds3

About 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione

3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione (PubChem CID 139378688) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
PubChem CID139378688
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
SMILESCC1CCCc2c1ccc1c2C(=O)C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccc(N)cc3)C12
InChIInChI=1S/C29H26N2O4S/c1-17-6-5-9-22-21(17)14-15-23-25(22)28(32)29(33)26-24(18-7-3-2-4-8-18)16-31(27(23)26)36(34,35)20-12-10-19(30)11-13-20/h2-4,7-8,10-17,26-27H,5-6,9,30H2,1H3
InChIKeyGANPNLKAEIQVOI-UHFFFAOYSA-N
XLogP4.88
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
The IUPAC name of 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione (CID 139378688) is 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione.
What is the SMILES notation for 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
The canonical SMILES for 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione is CC1CCCc2c1ccc1c2C(=O)C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccc(N)cc3)C12.
What is the InChIKey of 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
The InChIKey is GANPNLKAEIQVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-17-6-5-9-22-21(17)14-15-23-25(22)28(32)29(33)26-24(18-7-3-2-4-8-18)16-31(27(23)26)36(34,35)20-12-10-19(30)11-13-20/h2-4,7-8,10-17,26-27H,5-6,9,30H2,1H3.
What are the key properties of 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione has a molecular weight of 498.60 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione is sourced from PubChem (CID 139378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).