2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide

C30H30F2N2O4S — CID 142213945

IUPAC2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide
SMILESCc1c(CC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(C)C1=CC=CC2CCCCC12
InChIInChI=1S/C30H30F2N2O4S/c1-18(22-12-7-9-20-8-3-4-10-23(20)22)30(36)34-19(2)25(24-11-5-6-13-28(24)34)17-29(35)33-39(37,38)21-14-15-26(31)27(32)16-21/h5-7,9,11-16,18,20,23H,3-4,8,10,17H2,1-2H3,(H,33,35)
InChIKeyZRQPGUYJVNHZQH-UHFFFAOYSA-N
MW552.64 g/mol
LogP5.85
Rot. Bonds6

About 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide

2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide (PubChem CID 142213945) has the molecular formula C30H30F2N2O4S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide
PubChem CID142213945
Molecular FormulaC30H30F2N2O4S
Molecular Weight552.64 g/mol
Exact Mass552.19
IUPAC Name2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide
SMILESCc1c(CC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(C)C1=CC=CC2CCCCC12
InChIInChI=1S/C30H30F2N2O4S/c1-18(22-12-7-9-20-8-3-4-10-23(20)22)30(36)34-19(2)25(24-11-5-6-13-28(24)34)17-29(35)33-39(37,38)21-14-15-26(31)27(32)16-21/h5-7,9,11-16,18,20,23H,3-4,8,10,17H2,1-2H3,(H,33,35)
InChIKeyZRQPGUYJVNHZQH-UHFFFAOYSA-N
XLogP5.85
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide?
The IUPAC name of 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide (CID 142213945) is 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide.
What is the SMILES notation for 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide?
The canonical SMILES for 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide is Cc1c(CC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(C)C1=CC=CC2CCCCC12.
What is the InChIKey of 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide?
The InChIKey is ZRQPGUYJVNHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O4S/c1-18(22-12-7-9-20-8-3-4-10-23(20)22)30(36)34-19(2)25(24-11-5-6-13-28(24)34)17-29(35)33-39(37,38)21-14-15-26(31)27(32)16-21/h5-7,9,11-16,18,20,23H,3-4,8,10,17H2,1-2H3,(H,33,35).
What are the key properties of 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide?
2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide has a molecular weight of 552.64 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propanoyl]-2-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylacetamide is sourced from PubChem (CID 142213945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).