N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide

C35H37N3O3S — CID 22974047

IUPACN-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide
SMILESCn1ccc2c(C(=O)NC(CSc3ccc4ccccc4c3)C(O)Cc3ccccc3C(=O)NC(C)(C)C)cccc21
InChIInChI=1S/C35H37N3O3S/c1-35(2,3)37-34(41)27-13-8-7-12-25(27)21-32(39)30(22-42-26-17-16-23-10-5-6-11-24(23)20-26)36-33(40)29-14-9-15-31-28(29)18-19-38(31)4/h5-20,30,32,39H,21-22H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyJJWIRKJFDRYYAD-UHFFFAOYSA-N
MW579.77 g/mol
LogP6.35
Rot. Bonds9

About N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide

N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide (PubChem CID 22974047) has the molecular formula C35H37N3O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide
PubChem CID22974047
Molecular FormulaC35H37N3O3S
Molecular Weight579.77 g/mol
Exact Mass579.26
IUPAC NameN-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide
SMILESCn1ccc2c(C(=O)NC(CSc3ccc4ccccc4c3)C(O)Cc3ccccc3C(=O)NC(C)(C)C)cccc21
InChIInChI=1S/C35H37N3O3S/c1-35(2,3)37-34(41)27-13-8-7-12-25(27)21-32(39)30(22-42-26-17-16-23-10-5-6-11-24(23)20-26)36-33(40)29-14-9-15-31-28(29)18-19-38(31)4/h5-20,30,32,39H,21-22H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyJJWIRKJFDRYYAD-UHFFFAOYSA-N
XLogP6.35
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide?
The IUPAC name of N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide (CID 22974047) is N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide?
The canonical SMILES for N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide is Cn1ccc2c(C(=O)NC(CSc3ccc4ccccc4c3)C(O)Cc3ccccc3C(=O)NC(C)(C)C)cccc21.
What is the InChIKey of N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide?
The InChIKey is JJWIRKJFDRYYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3S/c1-35(2,3)37-34(41)27-13-8-7-12-25(27)21-32(39)30(22-42-26-17-16-23-10-5-6-11-24(23)20-26)36-33(40)29-14-9-15-31-28(29)18-19-38(31)4/h5-20,30,32,39H,21-22H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide?
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide has a molecular weight of 579.77 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1-methylindole-4-carboxamide is sourced from PubChem (CID 22974047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).