N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

C20H26FN3O5S — CID 110158917

IUPACN-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESC[C@@]1(O)COC2(CCN(C(=O)c3cc4ccc(F)cc4[nH]3)CC2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C20H26FN3O5S/c1-19(26)12-29-20(11-17(19)23-30(2,27)28)5-7-24(8-6-20)18(25)16-9-13-3-4-14(21)10-15(13)22-16/h3-4,9-10,17,22-23,26H,5-8,11-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyGIGVIDQNBCOYGU-IEBWSBKVSA-N
MW439.51 g/mol
LogP1.37
Rot. Bonds3

About N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (PubChem CID 110158917) has the molecular formula C20H26FN3O5S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
PubChem CID110158917
Molecular FormulaC20H26FN3O5S
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC NameN-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESC[C@@]1(O)COC2(CCN(C(=O)c3cc4ccc(F)cc4[nH]3)CC2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C20H26FN3O5S/c1-19(26)12-29-20(11-17(19)23-30(2,27)28)5-7-24(8-6-20)18(25)16-9-13-3-4-14(21)10-15(13)22-16/h3-4,9-10,17,22-23,26H,5-8,11-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyGIGVIDQNBCOYGU-IEBWSBKVSA-N
XLogP1.37
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 110164303
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 155987500
N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 155987480
N-[(3R,4S)-3-hydroxy-3-methyl-9-(pyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110124997
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride
CID 171687545
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 110124950
(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110124960
N-[1-(6-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 166323550
1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione
CID 165074266
(4,4-difluoropiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 68887703
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 56886344

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (CID 110158917) is N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is C[C@@]1(O)COC2(CCN(C(=O)c3cc4ccc(F)cc4[nH]3)CC2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The InChIKey is GIGVIDQNBCOYGU-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H26FN3O5S/c1-19(26)12-29-20(11-17(19)23-30(2,27)28)5-7-24(8-6-20)18(25)16-9-13-3-4-14(21)10-15(13)22-16/h3-4,9-10,17,22-23,26H,5-8,11-12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is sourced from PubChem (CID 110158917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).