[1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate

C23H26N2O5S — CID 174796394

IUPAC[1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate
SMILESCc1ccc(S(=O)(=O)C(Cc2cc3ccc(CN4CCOCC4)cc3[nH]2)OC=O)cc1
InChIInChI=1S/C23H26N2O5S/c1-17-2-6-21(7-3-17)31(27,28)23(30-16-26)14-20-13-19-5-4-18(12-22(19)24-20)15-25-8-10-29-11-9-25/h2-7,12-13,16,23-24H,8-11,14-15H2,1H3
InChIKeyVQVDVDOPFRQKSK-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.82
Rot. Bonds8

About [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate

[1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate (PubChem CID 174796394) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate
PubChem CID174796394
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate
SMILESCc1ccc(S(=O)(=O)C(Cc2cc3ccc(CN4CCOCC4)cc3[nH]2)OC=O)cc1
InChIInChI=1S/C23H26N2O5S/c1-17-2-6-21(7-3-17)31(27,28)23(30-16-26)14-20-13-19-5-4-18(12-22(19)24-20)15-25-8-10-29-11-9-25/h2-7,12-13,16,23-24H,8-11,14-15H2,1H3
InChIKeyVQVDVDOPFRQKSK-UHFFFAOYSA-N
XLogP2.82
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate (CID 174796394) is [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate is Cc1ccc(S(=O)(=O)C(Cc2cc3ccc(CN4CCOCC4)cc3[nH]2)OC=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate?
The InChIKey is VQVDVDOPFRQKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-17-2-6-21(7-3-17)31(27,28)23(30-16-26)14-20-13-19-5-4-18(12-22(19)24-20)15-25-8-10-29-11-9-25/h2-7,12-13,16,23-24H,8-11,14-15H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate?
[1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate has a molecular weight of 442.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-2-[6-(morpholin-4-ylmethyl)-1H-indol-2-yl]ethyl] formate is sourced from PubChem (CID 174796394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).