N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide

C21H23N3OS — CID 53137755

IUPACN-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cccc3[nH]cc(CN4CCSCC4)c23)cc1
InChIInChI=1S/C21H23N3OS/c1-15-5-7-17(8-6-15)23-21(25)18-3-2-4-19-20(18)16(13-22-19)14-24-9-11-26-12-10-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyPAGQYLVUGDUTQD-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.28
Rot. Bonds4

About N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide

N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide (PubChem CID 53137755) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide
PubChem CID53137755
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC NameN-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cccc3[nH]cc(CN4CCSCC4)c23)cc1
InChIInChI=1S/C21H23N3OS/c1-15-5-7-17(8-6-15)23-21(25)18-3-2-4-19-20(18)16(13-22-19)14-24-9-11-26-12-10-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyPAGQYLVUGDUTQD-UHFFFAOYSA-N
XLogP4.28
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide?
The IUPAC name of N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide (CID 53137755) is N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide is Cc1ccc(NC(=O)c2cccc3[nH]cc(CN4CCSCC4)c23)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide?
The InChIKey is PAGQYLVUGDUTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15-5-7-17(8-6-15)23-21(25)18-3-2-4-19-20(18)16(13-22-19)14-24-9-11-26-12-10-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25).
What are the key properties of N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide?
N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-indole-4-carboxamide is sourced from PubChem (CID 53137755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).