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

C30H38FN5O4S — CID 176791738

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-11-4-21-18-22(19-27(28(21)34)35-12-5-23(31)6-13-35)29(38)32-25-3-2-24(33-41(39,40)17-16-37)20-26(25)36-14-9-30(7-8-30)10-15-36/h2-4,11,18-20,23,33,37H,5-10,12-17H2,1H3,(H,32,38)
InChIKeyUGOIBFGVMVYWQJ-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.48
Rot. Bonds8

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

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide (PubChem CID 176791738) 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-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide
PubChem CID176791738
Molecular FormulaC30H38FN5O4S
Molecular Weight583.73 g/mol
Exact Mass583.26
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-11-4-21-18-22(19-27(28(21)34)35-12-5-23(31)6-13-35)29(38)32-25-3-2-24(33-41(39,40)17-16-37)20-26(25)36-14-9-30(7-8-30)10-15-36/h2-4,11,18-20,23,33,37H,5-10,12-17H2,1H3,(H,32,38)
InChIKeyUGOIBFGVMVYWQJ-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 N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)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-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide (CID 176791738) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)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-hydroxyethylsulfonylamino)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-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide is Cn1ccc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide?
The InChIKey is UGOIBFGVMVYWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4S/c1-34-11-4-21-18-22(19-27(28(21)34)35-12-5-23(31)6-13-35)29(38)32-25-3-2-24(33-41(39,40)17-16-37)20-26(25)36-14-9-30(7-8-30)10-15-36/h2-4,11,18-20,23,33,37H,5-10,12-17H2,1H3,(H,32,38).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide 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 N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(4-fluoropiperidin-1-yl)-1-methylindole-5-carboxamide is sourced from PubChem (CID 176791738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).