N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C23H23N3O4S — CID 20954981

IUPACN-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)C4=CSCCO4)c3)c2c1
InChIInChI=1S/C23H23N3O4S/c1-29-18-5-6-20-19(12-18)16(13-25-20)7-8-24-22(27)15-3-2-4-17(11-15)26-23(28)21-14-31-10-9-30-21/h2-6,11-14,25H,7-10H2,1H3,(H,24,27)(H,26,28)
InChIKeyBNMWLADCFKNZKF-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.69
Rot. Bonds7

About N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954981) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954981
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)C4=CSCCO4)c3)c2c1
InChIInChI=1S/C23H23N3O4S/c1-29-18-5-6-20-19(12-18)16(13-25-20)7-8-24-22(27)15-3-2-4-17(11-15)26-23(28)21-14-31-10-9-30-21/h2-6,11-14,25H,7-10H2,1H3,(H,24,27)(H,26,28)
InChIKeyBNMWLADCFKNZKF-UHFFFAOYSA-N
XLogP3.69
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954981) is N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)C4=CSCCO4)c3)c2c1.
What is the InChIKey of N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is BNMWLADCFKNZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-18-5-6-20-19(12-18)16(13-25-20)7-8-24-22(27)15-3-2-4-17(11-15)26-23(28)21-14-31-10-9-30-21/h2-6,11-14,25H,7-10H2,1H3,(H,24,27)(H,26,28).
What are the key properties of N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).