N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C27H29N3O3S — CID 55963868

IUPACN-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(N2CCc3ccccc32)cc1
InChIInChI=1S/C27H29N3O3S/c1-33-25-10-6-4-8-22(25)26(31)29-23(16-18-34-2)27(32)28-20-11-13-21(14-12-20)30-17-15-19-7-3-5-9-24(19)30/h3-14,23H,15-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyRAPZTWNFZDWIQS-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.88
Rot. Bonds9

About N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55963868) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55963868
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(N2CCc3ccccc32)cc1
InChIInChI=1S/C27H29N3O3S/c1-33-25-10-6-4-8-22(25)26(31)29-23(16-18-34-2)27(32)28-20-11-13-21(14-12-20)30-17-15-19-7-3-5-9-24(19)30/h3-14,23H,15-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyRAPZTWNFZDWIQS-UHFFFAOYSA-N
XLogP4.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-methoxy-N-[1-[4-[(2-methylpiperidin-1-yl)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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CID 9267245
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2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55963868) is N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(N2CCc3ccccc32)cc1.
What is the InChIKey of N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is RAPZTWNFZDWIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-33-25-10-6-4-8-22(25)26(31)29-23(16-18-34-2)27(32)28-20-11-13-21(14-12-20)30-17-15-19-7-3-5-9-24(19)30/h3-14,23H,15-18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 475.61 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55963868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).