5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one

C15H19ClN2O2S — CID 107456625

IUPAC5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one
SMILESCC1(C)CCN(c2cc3c(cc2Cl)C(O)C(=O)N3)CCS1
InChIInChI=1S/C15H19ClN2O2S/c1-15(2)3-4-18(5-6-21-15)12-8-11-9(7-10(12)16)13(19)14(20)17-11/h7-8,13,19H,3-6H2,1-2H3,(H,17,20)
InChIKeyOKPPPXWDGRCVCH-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.05
Rot. Bonds1

About 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one

5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 107456625) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID107456625
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one
SMILESCC1(C)CCN(c2cc3c(cc2Cl)C(O)C(=O)N3)CCS1
InChIInChI=1S/C15H19ClN2O2S/c1-15(2)3-4-18(5-6-21-15)12-8-11-9(7-10(12)16)13(19)14(20)17-11/h7-8,13,19H,3-6H2,1-2H3,(H,17,20)
InChIKeyOKPPPXWDGRCVCH-UHFFFAOYSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-hydroxy-6-thiomorpholin-4-yl-1,3-dihydroindol-2-one
CID 79336135
6-(azepan-1-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
CID 79336064
5-chloro-6-(3,3-dimethylpiperidin-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79335870
5-chloro-3-hydroxy-6-(4-propan-2-ylpiperidin-1-yl)-1,3-dihydroindol-2-one
CID 103498520
5-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79335937
5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79336349
5-chloro-3-hydroxy-6-(3-hydroxypyrrolidin-1-yl)-1,3-dihydroindol-2-one
CID 79336696
3-amino-5-chloro-6-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dihydroindol-2-one
CID 81097444
5-chloro-3-hydroxy-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-dihydroindol-2-one
CID 102889556
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
CID 115560542
5-chloro-3-hydroxy-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroindol-2-one
CID 79335932
5-chloro-3-(methylamino)-6-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 79348828

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one (CID 107456625) is 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one is CC1(C)CCN(c2cc3c(cc2Cl)C(O)C(=O)N3)CCS1.
What is the InChIKey of 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is OKPPPXWDGRCVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-15(2)3-4-18(5-6-21-15)12-8-11-9(7-10(12)16)13(19)14(20)17-11/h7-8,13,19H,3-6H2,1-2H3,(H,17,20).
What are the key properties of 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one?
5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 326.85 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 107456625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).