N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide

C24H21N3OS — CID 42597719

IUPACN-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C24H21N3OS/c28-24(27-19-8-7-17-3-1-4-18(17)13-19)20-14-26-21-5-2-6-22(23(20)21)29-15-16-9-11-25-12-10-16/h2,5-14,26H,1,3-4,15H2,(H,27,28)
InChIKeyNKUJUBCXTSRQSN-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.60
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide

N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide (PubChem CID 42597719) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
PubChem CID42597719
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C24H21N3OS/c28-24(27-19-8-7-17-3-1-4-18(17)13-19)20-14-26-21-5-2-6-22(23(20)21)29-15-16-9-11-25-12-10-16/h2,5-14,26H,1,3-4,15H2,(H,27,28)
InChIKeyNKUJUBCXTSRQSN-UHFFFAOYSA-N
XLogP5.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-3-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597479
N-(4-phenoxyphenyl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
CID 42597721
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
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 23093912
N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 23093858
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11315303
N-(2,3-dihydro-1H-inden-5-yl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597751
N-(4-chloro-3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10021972
N-(2,3-dihydro-1H-inden-5-yl)-5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 10193872
N-(2,3-dihydro-1H-inden-5-yl)-3-(methylamino)pyridine-4-carboxamide
CID 105068002

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide (CID 42597719) is N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide is O=C(Nc1ccc2c(c1)CCC2)c1c[nH]c2cccc(SCc3ccncc3)c12.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The InChIKey is NKUJUBCXTSRQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-24(27-19-8-7-17-3-1-4-18(17)13-19)20-14-26-21-5-2-6-22(23(20)21)29-15-16-9-11-25-12-10-16/h2,5-14,26H,1,3-4,15H2,(H,27,28).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 42597719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).