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

C24H18N4OS — CID 53324028

IUPACN-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
SMILESO=C(Nc1cc2ccccc2cn1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C24H18N4OS/c29-24(28-22-12-17-4-1-2-5-18(17)13-27-22)19-14-26-20-6-3-7-21(23(19)20)30-15-16-8-10-25-11-9-16/h1-14,26H,15H2,(H,27,28,29)
InChIKeyAOGHGMNVCUYRRD-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.66
Rot. Bonds5

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

N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide (PubChem CID 53324028) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
PubChem CID53324028
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC NameN-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide
SMILESO=C(Nc1cc2ccccc2cn1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIInChI=1S/C24H18N4OS/c29-24(28-22-12-17-4-1-2-5-18(17)13-27-22)19-14-26-20-6-3-7-21(23(19)20)30-15-16-8-10-25-11-9-16/h1-14,26H,15H2,(H,27,28,29)
InChIKeyAOGHGMNVCUYRRD-UHFFFAOYSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The IUPAC name of N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide (CID 53324028) is N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide.
What is the SMILES notation for N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The canonical SMILES for N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide is O=C(Nc1cc2ccccc2cn1)c1c[nH]c2cccc(SCc3ccncc3)c12.
What is the InChIKey of N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
The InChIKey is AOGHGMNVCUYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS/c29-24(28-22-12-17-4-1-2-5-18(17)13-27-22)19-14-26-20-6-3-7-21(23(19)20)30-15-16-8-10-25-11-9-16/h1-14,26H,15H2,(H,27,28,29).
What are the key properties of N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide?
N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-4-(pyridin-4-ylmethylsulfanyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 53324028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).