N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide

C26H26FN3O3S — CID 139465043

IUPACN-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
SMILESCc1ccnc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4(C)CCS(O)(O)C4)ccc23)c1
InChIInChI=1S/C26H26FN3O3S/c1-17-9-11-28-23(13-17)22-15-30(20-6-4-19(27)5-7-20)24-14-18(3-8-21(22)24)25(31)29-26(2)10-12-34(32,33)16-26/h3-9,11,13-15,32-33H,10,12,16H2,1-2H3,(H,29,31)
InChIKeySKUMLJKPAHDWIB-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.78
Rot. Bonds4

About N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide

N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide (PubChem CID 139465043) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
PubChem CID139465043
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC NameN-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
SMILESCc1ccnc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4(C)CCS(O)(O)C4)ccc23)c1
InChIInChI=1S/C26H26FN3O3S/c1-17-9-11-28-23(13-17)22-15-30(20-6-4-19(27)5-7-20)24-14-18(3-8-21(22)24)25(31)29-26(2)10-12-34(32,33)16-26/h3-9,11,13-15,32-33H,10,12,16H2,1-2H3,(H,29,31)
InChIKeySKUMLJKPAHDWIB-UHFFFAOYSA-N
XLogP5.78
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indole-6-carboxamide
CID 139465037
3-(3-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522509
3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522483
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
CID 134522532
N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
CID 139465048
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522084
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
CID 134522099
3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 134522011
3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465038
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
5-[(4-fluorophenyl)methyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 124958838

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide?
The IUPAC name of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide (CID 139465043) is N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide.
What is the SMILES notation for N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide?
The canonical SMILES for N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide is Cc1ccnc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4(C)CCS(O)(O)C4)ccc23)c1.
What is the InChIKey of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide?
The InChIKey is SKUMLJKPAHDWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-17-9-11-28-23(13-17)22-15-30(20-6-4-19(27)5-7-20)24-14-18(3-8-21(22)24)25(31)29-26(2)10-12-34(32,33)16-26/h3-9,11,13-15,32-33H,10,12,16H2,1-2H3,(H,29,31).
What are the key properties of N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide?
N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide is sourced from PubChem (CID 139465043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).