1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide

C29H25F2N3O2S — CID 59762285

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ccccc1
InChIInChI=1S/C29H25F2N3O2S/c1-18(2)27-26(28(35)33-16-20-8-11-23(30)24(31)14-20)22-10-9-21(36-29-32-12-13-37-29)15-25(22)34(27)17-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,33,35)
InChIKeyHEJWBQMZDMGXKS-UHFFFAOYSA-N
MW517.60 g/mol
LogP7.27
Rot. Bonds8

About 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide

1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide (PubChem CID 59762285) has the molecular formula C29H25F2N3O2S and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
PubChem CID59762285
Molecular FormulaC29H25F2N3O2S
Molecular Weight517.60 g/mol
Exact Mass517.16
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ccccc1
InChIInChI=1S/C29H25F2N3O2S/c1-18(2)27-26(28(35)33-16-20-8-11-23(30)24(31)14-20)22-10-9-21(36-29-32-12-13-37-29)15-25(22)34(27)17-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,33,35)
InChIKeyHEJWBQMZDMGXKS-UHFFFAOYSA-N
XLogP7.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide (CID 59762285) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The InChIKey is HEJWBQMZDMGXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O2S/c1-18(2)27-26(28(35)33-16-20-8-11-23(30)24(31)14-20)22-10-9-21(36-29-32-12-13-37-29)15-25(22)34(27)17-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,33,35).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide is sourced from PubChem (CID 59762285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).