N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide

C31H28N2O5S — CID 139378687

About N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide

N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide (PubChem CID 139378687) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide
• PubChem CID: 139378687
• Molecular Formula: C31H28N2O5S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2C=C(c3ccccc3)C3C(=O)C(=O)c4c(ccc5c4CCCC5C)C32)cc1
• InChI: InChI=1S/C31H28N2O5S/c1-18-7-6-10-24-23(18)15-16-25-27(24)30(35)31(36)28-26(20-8-4-3-5-9-20)17-33(29(25)28)39(37,38)22-13-11-21(12-14-22)32-19(2)34/h3-5,8-9,11-18,28-29H,6-7,10H2,1-2H3,(H,32,34)
• InChIKey: LSDDPEWNHPYELM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide?

The IUPAC name of N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide (CID 139378687) is N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C=C(c3ccccc3)C3C(=O)C(=O)c4c(ccc5c4CCCC5C)C32)cc1.

What is the InChIKey of N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide?

The InChIKey is LSDDPEWNHPYELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-18-7-6-10-24-23(18)15-16-25-27(24)30(35)31(36)28-26(20-8-4-3-5-9-20)17-33(29(25)28)39(37,38)22-13-11-21(12-14-22)32-19(2)34/h3-5,8-9,11-18,28-29H,6-7,10H2,1-2H3,(H,32,34).

What are the key properties of N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide?

N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide has a molecular weight of 540.64 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 139378687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).