(2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one

C18H13ClF2N2OS — CID 143538630

IUPAC(2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESN[C@]1(c2ccc(F)c(F)c2)C(=S)CC[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C18H13ClF2N2OS/c19-10-2-3-11-14(8-10)23-16(24)17(11)6-5-15(25)18(17,22)9-1-4-12(20)13(21)7-9/h1-4,7-8H,5-6,22H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyUSIODJDSSNAREF-ZWKOTPCHSA-N
MW378.83 g/mol
LogP3.83
Rot. Bonds1

About (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one

(2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one (PubChem CID 143538630) has the molecular formula C18H13ClF2N2OS and a molecular weight of 378.83 g/mol. Its IUPAC name is (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one
PubChem CID143538630
Molecular FormulaC18H13ClF2N2OS
Molecular Weight378.83 g/mol
Exact Mass378.04
IUPAC Name(2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESN[C@]1(c2ccc(F)c(F)c2)C(=S)CC[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C18H13ClF2N2OS/c19-10-2-3-11-14(8-10)23-16(24)17(11)6-5-15(25)18(17,22)9-1-4-12(20)13(21)7-9/h1-4,7-8H,5-6,22H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyUSIODJDSSNAREF-ZWKOTPCHSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one?
The IUPAC name of (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one (CID 143538630) is (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one?
The canonical SMILES for (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one is N[C@]1(c2ccc(F)c(F)c2)C(=S)CC[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one?
The InChIKey is USIODJDSSNAREF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H13ClF2N2OS/c19-10-2-3-11-14(8-10)23-16(24)17(11)6-5-15(25)18(17,22)9-1-4-12(20)13(21)7-9/h1-4,7-8H,5-6,22H2,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one?
(2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one has a molecular weight of 378.83 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-amino-6-chloro-2'-(3,4-difluorophenyl)-3'-sulfanylidenespiro[1H-indole-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 143538630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).