(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone

C25H23ClFN3OS — CID 178151878

IUPAC(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
SMILESCC1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1
InChIInChI=1S/C25H23ClFN3OS/c1-15-10-17-11-22(27)24(32-28)12-23(17)30(15)25(31)18-13-29(14-18)19-8-6-16(7-9-19)20-4-2-3-5-21(20)26/h2-9,11-12,15,18H,10,13-14,28H2,1H3
InChIKeyKTVYZDYYASZXPE-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.53
Rot. Bonds4

About (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone

(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone (PubChem CID 178151878) has the molecular formula C25H23ClFN3OS and a molecular weight of 468.00 g/mol. Its IUPAC name is (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone.

Molecular Properties

Compound Name(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
PubChem CID178151878
Molecular FormulaC25H23ClFN3OS
Molecular Weight468.00 g/mol
Exact Mass467.12
IUPAC Name(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
SMILESCC1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1
InChIInChI=1S/C25H23ClFN3OS/c1-15-10-17-11-22(27)24(32-28)12-23(17)30(15)25(31)18-13-29(14-18)19-8-6-16(7-9-19)20-4-2-3-5-21(20)26/h2-9,11-12,15,18H,10,13-14,28H2,1H3
InChIKeyKTVYZDYYASZXPE-UHFFFAOYSA-N
XLogP5.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl]-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone
CID 178151935
(2S)-1-[1-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151954
(2S)-5-fluoro-2-methyl-1-[1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 178151811
(2R)-1-[1-[4-(2,5-difluorophenyl)phenyl]azetidine-3-carbonyl]-N-ethyl-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151823
(2R)-1-[1-[2,6-difluoro-4-(2-fluorophenyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151800
1-[1-[2,3-difluoro-4-(4-fluoro-3-pyridinyl)phenyl]azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151930
5-fluoro-2-methyl-1-[5-(2,3,6-trifluorophenyl)-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170393340
(2R)-1-[(3R)-2,2-dimethyl-1-(4-pyridin-2-ylphenyl)azetidine-3-carbonyl]-5-fluoro-2-methyl-2,3-dihydroindole-6-sulfonamide
CID 178151960
1-(2,4-dichlorophenyl)-4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 113191026
2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)isoindole-1,3-dione
CID 168517342
cyclobutyl-[(2R)-2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 92742635
1-(5,6-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-phenylmethoxypropan-1-one
CID 123170585

Frequently Asked Questions

What is the IUPAC name of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The IUPAC name of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone (CID 178151878) is (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone.
What is the SMILES notation for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The canonical SMILES for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone is CC1Cc2cc(F)c(SN)cc2N1C(=O)C1CN(c2ccc(-c3ccccc3Cl)cc2)C1.
What is the InChIKey of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
The InChIKey is KTVYZDYYASZXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3OS/c1-15-10-17-11-22(27)24(32-28)12-23(17)30(15)25(31)18-13-29(14-18)19-8-6-16(7-9-19)20-4-2-3-5-21(20)26/h2-9,11-12,15,18H,10,13-14,28H2,1H3.
What are the key properties of (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone?
(6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone has a molecular weight of 468.00 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminosulfanyl-5-fluoro-2-methyl-2,3-dihydroindol-1-yl)-[1-[4-(2-chlorophenyl)phenyl]azetidin-3-yl]methanone is sourced from PubChem (CID 178151878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).