(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate

C28H33N3O3S — CID 11317854

IUPAC(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate
SMILESCC(=O)N1[C@H]2N(CC=C(C)C)c3ccccc3[C@@]2(CC=C(C)C)C[C@H]1C(=O)On1ccccc1=S
InChIInChI=1S/C28H33N3O3S/c1-19(2)13-15-28-18-24(26(33)34-30-16-9-8-12-25(30)35)31(21(5)32)27(28)29(17-14-20(3)4)23-11-7-6-10-22(23)28/h6-14,16,24,27H,15,17-18H2,1-5H3/t24-,27+,28+/m0/s1
InChIKeyIPLIOXXOVKRNIZ-HNPKZYAISA-N
MW491.66 g/mol
LogP5.20
Rot. Bonds6

About (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate

(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate (PubChem CID 11317854) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate
PubChem CID11317854
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate
SMILESCC(=O)N1[C@H]2N(CC=C(C)C)c3ccccc3[C@@]2(CC=C(C)C)C[C@H]1C(=O)On1ccccc1=S
InChIInChI=1S/C28H33N3O3S/c1-19(2)13-15-28-18-24(26(33)34-30-16-9-8-12-25(30)35)31(21(5)32)27(28)29(17-14-20(3)4)23-11-7-6-10-22(23)28/h6-14,16,24,27H,15,17-18H2,1-5H3/t24-,27+,28+/m0/s1
InChIKeyIPLIOXXOVKRNIZ-HNPKZYAISA-N
XLogP5.20
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate (CID 11317854) is (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate is CC(=O)N1[C@H]2N(CC=C(C)C)c3ccccc3[C@@]2(CC=C(C)C)C[C@H]1C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate?
The InChIKey is IPLIOXXOVKRNIZ-HNPKZYAISA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-19(2)13-15-28-18-24(26(33)34-30-16-9-8-12-25(30)35)31(21(5)32)27(28)29(17-14-20(3)4)23-11-7-6-10-22(23)28/h6-14,16,24,27H,15,17-18H2,1-5H3/t24-,27+,28+/m0/s1.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate?
(2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate has a molecular weight of 491.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) (2S,3aR,8bR)-3-acetyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2-carboxylate is sourced from PubChem (CID 11317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).