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

C30H38FN5O4S — CID 176791562

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-11-4-21-18-24(20-27(28(21)34)35-12-5-22(31)6-13-35)32-29(38)25-3-2-23(33-41(39,40)17-16-37)19-26(25)36-14-9-30(7-8-30)10-15-36/h2-4,11,18-20,22,33,37H,5-10,12-17H2,1H3,(H,32,38)
InChIKeySUNMXTDAWCOONY-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.48
Rot. Bonds8

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791562) 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-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID176791562
Molecular FormulaC30H38FN5O4S
Molecular Weight583.73 g/mol
Exact Mass583.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-11-4-21-18-24(20-27(28(21)34)35-12-5-22(31)6-13-35)32-29(38)25-3-2-23(33-41(39,40)17-16-37)19-26(25)36-14-9-30(7-8-30)10-15-36/h2-4,11,18-20,22,33,37H,5-10,12-17H2,1H3,(H,32,38)
InChIKeySUNMXTDAWCOONY-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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791562) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is SUNMXTDAWCOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4S/c1-34-11-4-21-18-24(20-27(28(21)34)35-12-5-22(31)6-13-35)32-29(38)25-3-2-23(33-41(39,40)17-16-37)19-26(25)36-14-9-30(7-8-30)10-15-36/h2-4,11,18-20,22,33,37H,5-10,12-17H2,1H3,(H,32,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).