1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid

C40H46N4O9S2 — CID 159546520

About 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid

1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid (PubChem CID 159546520) has the molecular formula C40H46N4O9S2 and a molecular weight of 790.96 g/mol. Its IUPAC name is 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid
• PubChem CID: 159546520
• Molecular Formula: C40H46N4O9S2
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.27
• IUPAC Name: 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid
• SMILES: NC1CCS(=O)(=O)C1.O=C(NC1CCS(=O)(=O)C1)c1ccc2[nH]c3c(c2c1)C1(CCCC3=O)CC1.O=C(O)c1ccc2[nH]c3c(c2c1)C1(CCCC3=O)CC1
• InChI: InChI=1S/C20H22N2O4S.C16H15NO3.C4H9NO2S/c23-16-2-1-6-20(7-8-20)17-14-10-12(3-4-15(14)22-18(16)17)19(24)21-13-5-9-27(25,26)11-13;18-12-2-1-5-16(6-7-16)13-10-8-9(15(19)20)3-4-11(10)17-14(12)13;5-4-1-2-8(6,7)3-4/h3-4,10,13,22H,1-2,5-9,11H2,(H,21,24);3-4,8,17H,1-2,5-7H2,(H,19,20);4H,1-3,5H2
• InChIKey: MEVZJZONBOWWQU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 226.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid?

The IUPAC name of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid (CID 159546520) is 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid.

What is the SMILES notation for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid?

The canonical SMILES for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid is NC1CCS(=O)(=O)C1.O=C(NC1CCS(=O)(=O)C1)c1ccc2[nH]c3c(c2c1)C1(CCCC3=O)CC1.O=C(O)c1ccc2[nH]c3c(c2c1)C1(CCCC3=O)CC1.

What is the InChIKey of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid?

The InChIKey is MEVZJZONBOWWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.C16H15NO3.C4H9NO2S/c23-16-2-1-6-20(7-8-20)17-14-10-12(3-4-15(14)22-18(16)17)19(24)21-13-5-9-27(25,26)11-13;18-12-2-1-5-16(6-7-16)13-10-8-9(15(19)20)3-4-11(10)17-14(12)13;5-4-1-2-8(6,7)3-4/h3-4,10,13,22H,1-2,5-9,11H2,(H,21,24);3-4,8,17H,1-2,5-7H2,(H,19,20);4H,1-3,5H2.

What are the key properties of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid?

1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 790.96 g/mol, XLogP of 4.88, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxamide;6-oxospiro[5,7,8,9-tetrahydrocyclohepta[b]indole-10,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 159546520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).