2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine

C27H29FN6O3S — CID 126620953

IUPAC2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine
SMILESCCS(=O)CCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3c2c1
InChIInChI=1S/C27H29FN6O3S/c1-3-38(35)13-10-33(2)16-17-14-19-23-24(37-27(19)30-15-17)26(34-8-11-36-12-9-34)32-25(31-23)22-18-6-7-29-21(18)5-4-20(22)28/h4-7,14-15,29H,3,8-13,16H2,1-2H3
InChIKeyMNEWCEOSBAJSBI-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.10
Rot. Bonds8

About 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine

2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine (PubChem CID 126620953) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine
PubChem CID126620953
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine
SMILESCCS(=O)CCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3c2c1
InChIInChI=1S/C27H29FN6O3S/c1-3-38(35)13-10-33(2)16-17-14-19-23-24(37-27(19)30-15-17)26(34-8-11-36-12-9-34)32-25(31-23)22-18-6-7-29-21(18)5-4-20(22)28/h4-7,14-15,29H,3,8-13,16H2,1-2H3
InChIKeyMNEWCEOSBAJSBI-UHFFFAOYSA-N
XLogP4.10
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine (CID 126620953) is 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine is CCS(=O)CCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3c2c1.
What is the InChIKey of 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine?
The InChIKey is MNEWCEOSBAJSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-3-38(35)13-10-33(2)16-17-14-19-23-24(37-27(19)30-15-17)26(34-8-11-36-12-9-34)32-25(31-23)22-18-6-7-29-21(18)5-4-20(22)28/h4-7,14-15,29H,3,8-13,16H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine?
2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine has a molecular weight of 536.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 126620953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).