4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine

C17H22N4S — CID 120853784

IUPAC4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
SMILESCn1cc(C2CSCCN2Cc2cccc3c2NCC3)cn1
InChIInChI=1S/C17H22N4S/c1-20-10-15(9-19-20)16-12-22-8-7-21(16)11-14-4-2-3-13-5-6-18-17(13)14/h2-4,9-10,16,18H,5-8,11-12H2,1H3
InChIKeyGZWDDVURDKBGPI-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.68
Rot. Bonds3

About 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine

4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine (PubChem CID 120853784) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
PubChem CID120853784
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
SMILESCn1cc(C2CSCCN2Cc2cccc3c2NCC3)cn1
InChIInChI=1S/C17H22N4S/c1-20-10-15(9-19-20)16-12-22-8-7-21(16)11-14-4-2-3-13-5-6-18-17(13)14/h2-4,9-10,16,18H,5-8,11-12H2,1H3
InChIKeyGZWDDVURDKBGPI-UHFFFAOYSA-N
XLogP2.68
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
The IUPAC name of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine (CID 120853784) is 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine is Cn1cc(C2CSCCN2Cc2cccc3c2NCC3)cn1.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
The InChIKey is GZWDDVURDKBGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-20-10-15(9-19-20)16-12-22-8-7-21(16)11-14-4-2-3-13-5-6-18-17(13)14/h2-4,9-10,16,18H,5-8,11-12H2,1H3.
What are the key properties of 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine?
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine has a molecular weight of 314.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine is sourced from PubChem (CID 120853784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).