(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one

C20H17N3O5S — CID 102369361

IUPAC(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@@H]1[C@]([N+](=O)[O-])(CO2)C(=S)N[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H17N3O5S/c1-22-14-6-4-3-5-13(14)20(18(22)24)16-12-9-11(27-2)7-8-15(12)28-10-19(16,23(25)26)17(29)21-20/h3-9,16H,10H2,1-2H3,(H,21,29)/t16-,19-,20+/m1/s1
InChIKeyQAQKDLNFTVYSSK-AHRSYUTCSA-N
MW411.44 g/mol
LogP1.99
Rot. Bonds2

About (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one

(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one (PubChem CID 102369361) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
PubChem CID102369361
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@@H]1[C@]([N+](=O)[O-])(CO2)C(=S)N[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H17N3O5S/c1-22-14-6-4-3-5-13(14)20(18(22)24)16-12-9-11(27-2)7-8-15(12)28-10-19(16,23(25)26)17(29)21-20/h3-9,16H,10H2,1-2H3,(H,21,29)/t16-,19-,20+/m1/s1
InChIKeyQAQKDLNFTVYSSK-AHRSYUTCSA-N
XLogP1.99
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
CID 102369357
(1R,3aR,9bS)-8-methoxy-1'-phenyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161901
(3S)-3-hydroxy-3-[(2R)-6-methoxy-3-oxo-1,2-dihydroinden-2-yl]-1-methylindol-2-one
CID 695696
(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497486
(4R,5S)-1'-methyl-5-propan-2-yl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102443852
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
CID 146161893
(2R)-3-(3-methoxyphenyl)-1'-methylspiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 52507364
(4S,5S)-1'-methyl-5-(4-methylphenyl)-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097042
(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
CID 102097039
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
2-(aminomethyl)-6'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84726602
5,5'-dimethoxy-3,3'-spirobi[2H-1-benzofuran]
CID 14070048

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one?
The IUPAC name of (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one (CID 102369361) is (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one?
The canonical SMILES for (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one is COc1ccc2c(c1)[C@@H]1[C@]([N+](=O)[O-])(CO2)C(=S)N[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one?
The InChIKey is QAQKDLNFTVYSSK-AHRSYUTCSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-22-14-6-4-3-5-13(14)20(18(22)24)16-12-9-11(27-2)7-8-15(12)28-10-19(16,23(25)26)17(29)21-20/h3-9,16H,10H2,1-2H3,(H,21,29)/t16-,19-,20+/m1/s1.
What are the key properties of (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one?
(1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one has a molecular weight of 411.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9bS)-8-methoxy-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one is sourced from PubChem (CID 102369361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).