N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide

C30H38FN5O4S — CID 176791631

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-12-4-21-18-22(19-27(28(21)34)35-13-5-23(31)6-14-35)29(38)33-25-3-2-24(41(39,40)32-11-17-37)20-26(25)36-15-9-30(7-8-30)10-16-36/h2-4,12,18-20,23,32,37H,5-11,13-17H2,1H3,(H,33,38)
InChIKeyLONVWLVVGUHFCJ-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.02
Rot. Bonds8

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide (PubChem CID 176791631) has the molecular formula C30H38FN5O4S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide
PubChem CID176791631
Molecular FormulaC30H38FN5O4S
Molecular Weight583.73 g/mol
Exact Mass583.26
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-12-4-21-18-22(19-27(28(21)34)35-13-5-23(31)6-14-35)29(38)33-25-3-2-24(41(39,40)32-11-17-37)20-26(25)36-15-9-30(7-8-30)10-16-36/h2-4,12,18-20,23,32,37H,5-11,13-17H2,1H3,(H,33,38)
InChIKeyLONVWLVVGUHFCJ-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide (CID 176791631) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide is Cn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide?
The InChIKey is LONVWLVVGUHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4S/c1-34-12-4-21-18-22(19-27(28(21)34)35-13-5-23(31)6-14-35)29(38)33-25-3-2-24(41(39,40)32-11-17-37)20-26(25)36-15-9-30(7-8-30)10-16-36/h2-4,12,18-20,23,32,37H,5-11,13-17H2,1H3,(H,33,38).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide is sourced from PubChem (CID 176791631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).