(1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate

C19H23NO4S — CID 102559253

IUPAC(1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate
SMILESO=C(OC1CCCS(=O)(=O)C1)c1cccc2c3c([nH]c12)CCCCC3
InChIInChI=1S/C19H23NO4S/c21-19(24-13-6-5-11-25(22,23)12-13)16-9-4-8-15-14-7-2-1-3-10-17(14)20-18(15)16/h4,8-9,13,20H,1-3,5-7,10-12H2
InChIKeyOKKLNCVCLGVFOE-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.17
Rot. Bonds2

About (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate

(1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate (PubChem CID 102559253) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate
PubChem CID102559253
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate
SMILESO=C(OC1CCCS(=O)(=O)C1)c1cccc2c3c([nH]c12)CCCCC3
InChIInChI=1S/C19H23NO4S/c21-19(24-13-6-5-11-25(22,23)12-13)16-9-4-8-15-14-7-2-1-3-10-17(14)20-18(15)16/h4,8-9,13,20H,1-3,5-7,10-12H2
InChIKeyOKKLNCVCLGVFOE-UHFFFAOYSA-N
XLogP3.17
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate?
The IUPAC name of (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate (CID 102559253) is (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate.
What is the SMILES notation for (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate?
The canonical SMILES for (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate is O=C(OC1CCCS(=O)(=O)C1)c1cccc2c3c([nH]c12)CCCCC3.
What is the InChIKey of (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate?
The InChIKey is OKKLNCVCLGVFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c21-19(24-13-6-5-11-25(22,23)12-13)16-9-4-8-15-14-7-2-1-3-10-17(14)20-18(15)16/h4,8-9,13,20H,1-3,5-7,10-12H2.
What are the key properties of (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate?
(1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-3-yl) 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylate is sourced from PubChem (CID 102559253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).