1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid

C40H52N6O9S2 — CID 158377555

IUPAC1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid
SMILESCC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)nc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)nc23)C1=O.NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O4S.C16H18N2O3.C4H9NO2S/c1-19(2)10-20(3,4)17(24)16-14(19)15-12(22-16)5-6-13(23-15)18(25)21-11-7-8-28(26,27)9-11;1-15(2)7-16(3,4)13(19)12-10(15)11-8(17-12)5-6-9(18-11)14(20)21;5-4-1-2-8(6,7)3-4/h5-6,11,22H,7-10H2,1-4H3,(H,21,25);5-6,17H,7H2,1-4H3,(H,20,21);4H,1-3,5H2
InChIKeyGVJUBDYDIFWNRR-UHFFFAOYSA-N
MW825.02 g/mol
LogP4.65
Rot. Bonds3

About 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid

1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid (PubChem CID 158377555) has the molecular formula C40H52N6O9S2 and a molecular weight of 825.02 g/mol. Its IUPAC name is 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid
PubChem CID158377555
Molecular FormulaC40H52N6O9S2
Molecular Weight825.02 g/mol
Exact Mass824.32
IUPAC Name1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid
SMILESCC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)nc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)nc23)C1=O.NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O4S.C16H18N2O3.C4H9NO2S/c1-19(2)10-20(3,4)17(24)16-14(19)15-12(22-16)5-6-13(23-15)18(25)21-11-7-8-28(26,27)9-11;1-15(2)7-16(3,4)13(19)12-10(15)11-8(17-12)5-6-9(18-11)14(20)21;5-4-1-2-8(6,7)3-4/h5-6,11,22H,7-10H2,1-4H3,(H,21,25);5-6,17H,7H2,1-4H3,(H,20,21);4H,1-3,5H2
InChIKeyGVJUBDYDIFWNRR-UHFFFAOYSA-N
XLogP4.65
TPSA252.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid with MolForge

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Related Compounds

7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide
CID 158125655
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(7,7,9,9-tetramethyl-6-oxo-5,8-dihydroindeno[1,2-b]pyridine-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid
CID 159649050
N-(1,1-dioxothian-4-yl)-5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(thian-4-yl)-6,9-dihydrocarbazole-3-carboxamide
CID 160144870
5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,4'-oxane]-3-carboxamide
CID 161174805
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5,7-trimethyl-8-oxo-7,9-dihydro-6H-carbazole-3-carboxamide;5,5,7-trimethyl-8-oxo-7,9-dihydro-6H-carbazole-3-carboxylic acid
CID 161664762
5,5-dimethyl-8-oxo-7,9-dihydro-6H-carbazole-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-8-oxo-7,9-dihydro-6H-carbazole-3-carboxamide
CID 161936365

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid?
The IUPAC name of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid (CID 158377555) is 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid.
What is the SMILES notation for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid?
The canonical SMILES for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid is CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)NC4CCS(=O)(=O)C4)nc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3ccc(C(=O)O)nc23)C1=O.NC1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid?
The InChIKey is GVJUBDYDIFWNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S.C16H18N2O3.C4H9NO2S/c1-19(2)10-20(3,4)17(24)16-14(19)15-12(22-16)5-6-13(23-15)18(25)21-11-7-8-28(26,27)9-11;1-15(2)7-16(3,4)13(19)12-10(15)11-8(17-12)5-6-9(18-11)14(20)21;5-4-1-2-8(6,7)3-4/h5-6,11,22H,7-10H2,1-4H3,(H,21,25);5-6,17H,7H2,1-4H3,(H,20,21);4H,1-3,5H2.
What are the key properties of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid?
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid has a molecular weight of 825.02 g/mol, XLogP of 4.65, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxamide;7,7,9,9-tetramethyl-6-oxo-5,8-dihydropyrido[3,2-b]indole-2-carboxylic acid is sourced from PubChem (CID 158377555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).