(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one

C26H23N7O5S — CID 155797295

IUPAC(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one
SMILES[N-]=[N+]=NCC[C@]1(C23CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@H]2Nc2ccccc23)C(=O)Nc2ccccc21
InChIInChI=1S/C26H23N7O5S/c27-31-28-15-13-26(20-6-2-4-8-22(20)30-24(26)34)25-14-16-32(23(25)29-21-7-3-1-5-19(21)25)39(37,38)18-11-9-17(10-12-18)33(35)36/h1-12,23,29H,13-16H2,(H,30,34)/t23-,25?,26-/m1/s1
InChIKeyXGSCAIVCLHPYQB-UVAYFRITSA-N
MW545.58 g/mol
LogP4.27
Rot. Bonds7

About (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one

(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one (PubChem CID 155797295) has the molecular formula C26H23N7O5S and a molecular weight of 545.58 g/mol. Its IUPAC name is (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one
PubChem CID155797295
Molecular FormulaC26H23N7O5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC Name(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one
SMILES[N-]=[N+]=NCC[C@]1(C23CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@H]2Nc2ccccc23)C(=O)Nc2ccccc21
InChIInChI=1S/C26H23N7O5S/c27-31-28-15-13-26(20-6-2-4-8-22(20)30-24(26)34)25-14-16-32(23(25)29-21-7-3-1-5-19(21)25)39(37,38)18-11-9-17(10-12-18)33(35)36/h1-12,23,29H,13-16H2,(H,30,34)/t23-,25?,26-/m1/s1
InChIKeyXGSCAIVCLHPYQB-UVAYFRITSA-N
XLogP4.27
TPSA170.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one (CID 155797295) is (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one is [N-]=[N+]=NCC[C@]1(C23CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)[C@H]2Nc2ccccc23)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one?
The InChIKey is XGSCAIVCLHPYQB-UVAYFRITSA-N. The full InChI is InChI=1S/C26H23N7O5S/c27-31-28-15-13-26(20-6-2-4-8-22(20)30-24(26)34)25-14-16-32(23(25)29-21-7-3-1-5-19(21)25)39(37,38)18-11-9-17(10-12-18)33(35)36/h1-12,23,29H,13-16H2,(H,30,34)/t23-,25?,26-/m1/s1.
What are the key properties of (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one?
(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one has a molecular weight of 545.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one is sourced from PubChem (CID 155797295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).