(4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol

C22H25N3O3S — CID 139577590

IUPAC(4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESCn1cc(CN2CC[C@@]3(C2)[C@@H](O)CN(c2ccccc2)S3(=O)=O)c2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-23-13-17(19-9-5-6-10-20(19)23)14-24-12-11-22(16-24)21(26)15-25(29(22,27)28)18-7-3-2-4-8-18/h2-10,13,21,26H,11-12,14-16H2,1H3/t21-,22+/m0/s1
InChIKeyBKQATCAEQIKQSU-FCHUYYIVSA-N
MW411.53 g/mol
LogP2.33
Rot. Bonds3

About (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol

(4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol (PubChem CID 139577590) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol.

Molecular Properties

Compound Name(4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
PubChem CID139577590
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESCn1cc(CN2CC[C@@]3(C2)[C@@H](O)CN(c2ccccc2)S3(=O)=O)c2ccccc21
InChIInChI=1S/C22H25N3O3S/c1-23-13-17(19-9-5-6-10-20(19)23)14-24-12-11-22(16-24)21(26)15-25(29(22,27)28)18-7-3-2-4-8-18/h2-10,13,21,26H,11-12,14-16H2,1H3/t21-,22+/m0/s1
InChIKeyBKQATCAEQIKQSU-FCHUYYIVSA-N
XLogP2.33
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The IUPAC name of (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol (CID 139577590) is (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol.
What is the SMILES notation for (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The canonical SMILES for (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol is Cn1cc(CN2CC[C@@]3(C2)[C@@H](O)CN(c2ccccc2)S3(=O)=O)c2ccccc21.
What is the InChIKey of (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The InChIKey is BKQATCAEQIKQSU-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-23-13-17(19-9-5-6-10-20(19)23)14-24-12-11-22(16-24)21(26)15-25(29(22,27)28)18-7-3-2-4-8-18/h2-10,13,21,26H,11-12,14-16H2,1H3/t21-,22+/m0/s1.
What are the key properties of (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
(4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol has a molecular weight of 411.53 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-7-[(1-methylindol-3-yl)methyl]-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol is sourced from PubChem (CID 139577590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).