N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide

C27H21N3O2S — CID 42597721

IUPACN-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C27H21N3O2S/c31-27(30-20-9-11-22(12-10-20)32-21-5-2-1-3-6-21)23-17-29-24-7-4-8-25(26(23)24)33-18-19-13-15-28-16-14-19/h1-17,29H,18H2,(H,30,31)
InChIKeyKFQCAFQRSJRSEX-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.90
Rot. Bonds7

About N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide

N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide (PubChem CID 42597721) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
PubChem CID42597721
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC NameN-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C27H21N3O2S/c31-27(30-20-9-11-22(12-10-20)32-21-5-2-1-3-6-21)23-17-29-24-7-4-8-25(26(23)24)33-18-19-13-15-28-16-14-19/h1-17,29H,18H2,(H,30,31)
InChIKeyKFQCAFQRSJRSEX-UHFFFAOYSA-N
XLogP6.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597719
N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597479
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756
4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)-1H-indole-3-carboxamide
CID 42600148
4-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-chlorophenyl)-1H-indole-3-carboxamide
CID 42600394
N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 23093858
N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 22249212
N-(4-chloro-3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10021972
2-oxo-N-(3-phenoxyphenyl)-5-pyridin-4-yl-1H-pyridine-3-carboxamide
CID 58692554
1-acetyl-4-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]indole-3-carboxamide
CID 42599403
2-(pyridin-4-ylmethylsulfanyl)-N-quinolin-6-ylbenzamide
CID 23093954
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The IUPAC name of N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide (CID 42597721) is N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The canonical SMILES for N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1c[nH]c2cccc(SCc3ccncc3)c12.
What is the InChIKey of N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The InChIKey is KFQCAFQRSJRSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-27(30-20-9-11-22(12-10-20)32-21-5-2-1-3-6-21)23-17-29-24-7-4-8-25(26(23)24)33-18-19-13-15-28-16-14-19/h1-17,29H,18H2,(H,30,31).
What are the key properties of N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 42597721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).