N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide

C22H18F2N2O2S — CID 24804284

IUPACN-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide
SMILESCc1c(C(=O)NCc2cc(F)cc(F)c2)c2cc(O)ccc2n1Cc1cccs1
InChIInChI=1S/C22H18F2N2O2S/c1-13-21(22(28)25-11-14-7-15(23)9-16(24)8-14)19-10-17(27)4-5-20(19)26(13)12-18-3-2-6-29-18/h2-10,27H,11-12H2,1H3,(H,25,28)
InChIKeyLVKQWNJXDDVXDX-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.97
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide

N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide (PubChem CID 24804284) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide
PubChem CID24804284
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC NameN-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide
SMILESCc1c(C(=O)NCc2cc(F)cc(F)c2)c2cc(O)ccc2n1Cc1cccs1
InChIInChI=1S/C22H18F2N2O2S/c1-13-21(22(28)25-11-14-7-15(23)9-16(24)8-14)19-10-17(27)4-5-20(19)26(13)12-18-3-2-6-29-18/h2-10,27H,11-12H2,1H3,(H,25,28)
InChIKeyLVKQWNJXDDVXDX-UHFFFAOYSA-N
XLogP4.97
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide (CID 24804284) is N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide is Cc1c(C(=O)NCc2cc(F)cc(F)c2)c2cc(O)ccc2n1Cc1cccs1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide?
The InChIKey is LVKQWNJXDDVXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-13-21(22(28)25-11-14-7-15(23)9-16(24)8-14)19-10-17(27)4-5-20(19)26(13)12-18-3-2-6-29-18/h2-10,27H,11-12H2,1H3,(H,25,28).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide?
N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-5-hydroxy-2-methyl-1-(thiophen-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 24804284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).