4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol

C19H28N2O2S — CID 139928525

IUPAC4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol
SMILESCCN(CC)CCn1ccc2ccc(C3CCOC(O)(S)C3)cc21
InChIInChI=1S/C19H28N2O2S/c1-3-20(4-2)10-11-21-9-7-15-5-6-16(13-18(15)21)17-8-12-23-19(22,24)14-17/h5-7,9,13,17,22,24H,3-4,8,10-12,14H2,1-2H3
InChIKeyDJFDHDPGCZVNGJ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.45
Rot. Bonds6

About 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol

4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol (PubChem CID 139928525) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol.

Molecular Properties

Compound Name4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol
PubChem CID139928525
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol
SMILESCCN(CC)CCn1ccc2ccc(C3CCOC(O)(S)C3)cc21
InChIInChI=1S/C19H28N2O2S/c1-3-20(4-2)10-11-21-9-7-15-5-6-16(13-18(15)21)17-8-12-23-19(22,24)14-17/h5-7,9,13,17,22,24H,3-4,8,10-12,14H2,1-2H3
InChIKeyDJFDHDPGCZVNGJ-UHFFFAOYSA-N
XLogP3.45
TPSA37.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol?
The IUPAC name of 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol (CID 139928525) is 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol.
What is the SMILES notation for 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol?
The canonical SMILES for 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol is CCN(CC)CCn1ccc2ccc(C3CCOC(O)(S)C3)cc21.
What is the InChIKey of 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol?
The InChIKey is DJFDHDPGCZVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-3-20(4-2)10-11-21-9-7-15-5-6-16(13-18(15)21)17-8-12-23-19(22,24)14-17/h5-7,9,13,17,22,24H,3-4,8,10-12,14H2,1-2H3.
What are the key properties of 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol?
4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol has a molecular weight of 348.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(diethylamino)ethyl]indol-6-yl]-2-sulfanyloxan-2-ol is sourced from PubChem (CID 139928525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).