(3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C19H17N3O4S — CID 54589736

IUPAC(3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESC#CC[C@@]12CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H]1Nc1ccccc12
InChIInChI=1S/C19H17N3O4S/c1-2-11-19-12-13-21(18(19)20-15-8-4-3-7-14(15)19)27(25,26)17-10-6-5-9-16(17)22(23)24/h1,3-10,18,20H,11-13H2/t18-,19-/m0/s1
InChIKeyWLSKIIRRYJYCOD-OALUTQOASA-N
MW383.43 g/mol
LogP2.70
Rot. Bonds4

About (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 54589736) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID54589736
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESC#CC[C@@]12CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H]1Nc1ccccc12
InChIInChI=1S/C19H17N3O4S/c1-2-11-19-12-13-21(18(19)20-15-8-4-3-7-14(15)19)27(25,26)17-10-6-5-9-16(17)22(23)24/h1,3-10,18,20H,11-13H2/t18-,19-/m0/s1
InChIKeyWLSKIIRRYJYCOD-OALUTQOASA-N
XLogP2.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.70
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(2-nitrophenyl)sulfonylpiperazin-2-ol
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1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine
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CID 2902607
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 54589736) is (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is C#CC[C@@]12CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H]1Nc1ccccc12.
What is the InChIKey of (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is WLSKIIRRYJYCOD-OALUTQOASA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-2-11-19-12-13-21(18(19)20-15-8-4-3-7-14(15)19)27(25,26)17-10-6-5-9-16(17)22(23)24/h1,3-10,18,20H,11-13H2/t18-,19-/m0/s1.
What are the key properties of (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
(3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 383.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-3-(2-nitrophenyl)sulfonyl-8b-prop-2-ynyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 54589736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).