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

C19H15N3O4S — CID 102369357

IUPAC(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(NC(=S)[C@@]3([N+](=O)[O-])COc4ccccc4[C@H]32)c2ccccc21
InChIInChI=1S/C19H15N3O4S/c1-21-13-8-4-3-7-12(13)19(17(21)23)15-11-6-2-5-9-14(11)26-10-18(15,22(24)25)16(27)20-19/h2-9,15H,10H2,1H3,(H,20,27)/t15-,18-,19+/m1/s1
InChIKeyZCPDCJHDCFMLQG-LZQZEXGQSA-N
MW381.41 g/mol
LogP1.98
Rot. Bonds1

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

(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one (PubChem CID 102369357) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is (1R,3aS,9bS)-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)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
PubChem CID102369357
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name(1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(NC(=S)[C@@]3([N+](=O)[O-])COc4ccccc4[C@H]32)c2ccccc21
InChIInChI=1S/C19H15N3O4S/c1-21-13-8-4-3-7-12(13)19(17(21)23)15-11-6-2-5-9-14(11)26-10-18(15,22(24)25)16(27)20-19/h2-9,15H,10H2,1H3,(H,20,27)/t15-,18-,19+/m1/s1
InChIKeyZCPDCJHDCFMLQG-LZQZEXGQSA-N
XLogP1.98
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 102369361
(1S,3aS,9bR)-1'-methyl-3-sulfanylidenespiro[3a,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
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(4S,5S)-5-(3-fluorophenyl)-1'-methyl-2-sulfanylidenespiro[1,3-oxazolidine-4,3'-indole]-2'-one
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methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
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CID 102292524
1'-methylspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one
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(1R,3S,3aS,9bS)-3-(4-bromophenyl)-1'-methylspiro[2,3,3a,9b-tetrahydrochromeno[3,4-c]pyrrole-1,3'-indole]-2',4-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bS)-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)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one (CID 102369357) is (1R,3aS,9bS)-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)-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)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one is CN1C(=O)[C@]2(NC(=S)[C@@]3([N+](=O)[O-])COc4ccccc4[C@H]32)c2ccccc21.
What is the InChIKey of (1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one?
The InChIKey is ZCPDCJHDCFMLQG-LZQZEXGQSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-21-13-8-4-3-7-12(13)19(17(21)23)15-11-6-2-5-9-14(11)26-10-18(15,22(24)25)16(27)20-19/h2-9,15H,10H2,1H3,(H,20,27)/t15-,18-,19+/m1/s1.
What are the key properties of (1R,3aS,9bS)-1'-methyl-3a-nitro-3-sulfanylidenespiro[4,9b-dihydro-2H-chromeno[3,4-c]pyrrole-1,3'-indole]-2'-one?
(1R,3aS,9bS)-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 381.41 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9bS)-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 102369357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).