5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide

C25H33N3O3S — CID 22390777

IUPAC5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide
SMILESCOc1ccc2c(c1)CCN2C(=O)NCCN1CCC(COc2ccc(SC)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-30-22-5-8-24-20(17-22)11-15-28(24)25(29)26-12-16-27-13-9-19(10-14-27)18-31-21-3-6-23(32-2)7-4-21/h3-8,17,19H,9-16,18H2,1-2H3,(H,26,29)
InChIKeyOVFMJWFWHQLDOE-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.28
Rot. Bonds8

About 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide

5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 22390777) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide
PubChem CID22390777
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide
SMILESCOc1ccc2c(c1)CCN2C(=O)NCCN1CCC(COc2ccc(SC)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-30-22-5-8-24-20(17-22)11-15-28(24)25(29)26-12-16-27-13-9-19(10-14-27)18-31-21-3-6-23(32-2)7-4-21/h3-8,17,19H,9-16,18H2,1-2H3,(H,26,29)
InChIKeyOVFMJWFWHQLDOE-UHFFFAOYSA-N
XLogP4.28
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide (CID 22390777) is 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide is COc1ccc2c(c1)CCN2C(=O)NCCN1CCC(COc2ccc(SC)cc2)CC1.
What is the InChIKey of 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is OVFMJWFWHQLDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-30-22-5-8-24-20(17-22)11-15-28(24)25(29)26-12-16-27-13-9-19(10-14-27)18-31-21-3-6-23(32-2)7-4-21/h3-8,17,19H,9-16,18H2,1-2H3,(H,26,29).
What are the key properties of 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide?
5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[2-[4-[(4-methylsulfanylphenoxy)methyl]piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 22390777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).