2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C30H38FN5O4S — CID 176791719

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C30H38FN5O4S/c1-29(31)8-12-36(20-29)26-19-23(17-21-5-11-34(2)27(21)26)32-28(38)24-4-3-22(33-41(39,40)16-15-37)18-25(24)35-13-9-30(6-7-30)10-14-35/h3-5,11,17-19,33,37H,6-10,12-16,20H2,1-2H3,(H,32,38)
InChIKeyLKPVFLVITQBHRB-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.48
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791719) has the molecular formula C30H38FN5O4S and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID176791719
Molecular FormulaC30H38FN5O4S
Molecular Weight583.73 g/mol
Exact Mass583.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C30H38FN5O4S/c1-29(31)8-12-36(20-29)26-19-23(17-21-5-11-34(2)27(21)26)32-28(38)24-4-3-22(33-41(39,40)16-15-37)18-25(24)35-13-9-30(6-7-30)10-14-35/h3-5,11,17-19,33,37H,6-10,12-16,20H2,1-2H3,(H,32,38)
InChIKeyLKPVFLVITQBHRB-UHFFFAOYSA-N
XLogP4.48
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791719) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(C)(F)C3)c21.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is LKPVFLVITQBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4S/c1-29(31)8-12-36(20-29)26-19-23(17-21-5-11-34(2)27(21)26)32-28(38)24-4-3-22(33-41(39,40)16-15-37)18-25(24)35-13-9-30(6-7-30)10-14-35/h3-5,11,17-19,33,37H,6-10,12-16,20H2,1-2H3,(H,32,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 583.73 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).