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

C26H22F2N4O3S — CID 59762429

IUPACN-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-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)cc2n1Cc1ncco1
InChIInChI=1S/C26H22F2N4O3S/c1-15(2)24-23(25(33)31-13-16-3-6-19(27)20(28)11-16)18-5-4-17(35-26-30-8-10-36-26)12-21(18)32(24)14-22-29-7-9-34-22/h3-12,15H,13-14H2,1-2H3,(H,31,33)
InChIKeyKTPJBMWHQJSBFS-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.26
Rot. Bonds8

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

N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide (PubChem CID 59762429) has the molecular formula C26H22F2N4O3S and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
PubChem CID59762429
Molecular FormulaC26H22F2N4O3S
Molecular Weight508.55 g/mol
Exact Mass508.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-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)cc2n1Cc1ncco1
InChIInChI=1S/C26H22F2N4O3S/c1-15(2)24-23(25(33)31-13-16-3-6-19(27)20(28)11-16)18-5-4-17(35-26-30-8-10-36-26)12-21(18)32(24)14-22-29-7-9-34-22/h3-12,15H,13-14H2,1-2H3,(H,31,33)
InChIKeyKTPJBMWHQJSBFS-UHFFFAOYSA-N
XLogP6.26
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide (CID 59762429) is N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-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)cc2n1Cc1ncco1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The InChIKey is KTPJBMWHQJSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3S/c1-15(2)24-23(25(33)31-13-16-3-6-19(27)20(28)11-16)18-5-4-17(35-26-30-8-10-36-26)12-21(18)32(24)14-22-29-7-9-34-22/h3-12,15H,13-14H2,1-2H3,(H,31,33).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide is sourced from PubChem (CID 59762429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).