1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate

C22H24N2O5S — CID 174801719

IUPAC1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate
SMILESCC(OC=O)c1cn(S(=O)(=O)c2ccccc2)c2cccc(CN3CCOCC3)c12
InChIInChI=1S/C22H24N2O5S/c1-17(29-16-25)20-15-24(30(26,27)19-7-3-2-4-8-19)21-9-5-6-18(22(20)21)14-23-10-12-28-13-11-23/h2-9,15-17H,10-14H2,1H3
InChIKeyOXVCVGMCCVENLD-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.94
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate

1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate (PubChem CID 174801719) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate
PubChem CID174801719
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate
SMILESCC(OC=O)c1cn(S(=O)(=O)c2ccccc2)c2cccc(CN3CCOCC3)c12
InChIInChI=1S/C22H24N2O5S/c1-17(29-16-25)20-15-24(30(26,27)19-7-3-2-4-8-19)21-9-5-6-18(22(20)21)14-23-10-12-28-13-11-23/h2-9,15-17H,10-14H2,1H3
InChIKeyOXVCVGMCCVENLD-UHFFFAOYSA-N
XLogP2.94
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate?
The IUPAC name of 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate (CID 174801719) is 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate?
The canonical SMILES for 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate is CC(OC=O)c1cn(S(=O)(=O)c2ccccc2)c2cccc(CN3CCOCC3)c12.
What is the InChIKey of 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate?
The InChIKey is OXVCVGMCCVENLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-17(29-16-25)20-15-24(30(26,27)19-7-3-2-4-8-19)21-9-5-6-18(22(20)21)14-23-10-12-28-13-11-23/h2-9,15-17H,10-14H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate?
1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate has a molecular weight of 428.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)indol-3-yl]ethyl formate is sourced from PubChem (CID 174801719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).