(3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone

C26H23N3O2S — CID 10503315

IUPAC(3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
SMILESO=C(c1cc(N=C=S)cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIInChI=1S/C26H23N3O2S/c30-26(23-16-20(27-18-32)15-19-5-1-2-6-21(19)23)24-17-29(25-8-4-3-7-22(24)25)10-9-28-11-13-31-14-12-28/h1-8,15-17H,9-14H2
InChIKeyUITVVNWAQZMCRJ-UHFFFAOYSA-N
MW441.56 g/mol
LogP5.09
Rot. Bonds6

About (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone

(3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone (PubChem CID 10503315) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone.

Molecular Properties

Compound Name(3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
PubChem CID10503315
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name(3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
SMILESO=C(c1cc(N=C=S)cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIInChI=1S/C26H23N3O2S/c30-26(23-16-20(27-18-32)15-19-5-1-2-6-21(19)23)24-17-29(25-8-4-3-7-22(24)25)10-9-28-11-13-31-14-12-28/h1-8,15-17H,9-14H2
InChIKeyUITVVNWAQZMCRJ-UHFFFAOYSA-N
XLogP5.09
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone?
The IUPAC name of (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone (CID 10503315) is (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone.
What is the SMILES notation for (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone?
The canonical SMILES for (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone is O=C(c1cc(N=C=S)cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12.
What is the InChIKey of (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone?
The InChIKey is UITVVNWAQZMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c30-26(23-16-20(27-18-32)15-19-5-1-2-6-21(19)23)24-17-29(25-8-4-3-7-22(24)25)10-9-28-11-13-31-14-12-28/h1-8,15-17H,9-14H2.
What are the key properties of (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone?
(3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone has a molecular weight of 441.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isothiocyanatonaphthalen-1-yl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone is sourced from PubChem (CID 10503315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).