(3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C18H20Cl2N2O4 — CID 167203391

IUPAC(3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C([C@H]1CC[C@H](O)[C@@H](O)C1)N1CC[C@]2(C1)C(=O)Nc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H20Cl2N2O4/c19-11-6-10-13(7-12(11)20)21-17(26)18(10)3-4-22(8-18)16(25)9-1-2-14(23)15(24)5-9/h6-7,9,14-15,23-24H,1-5,8H2,(H,21,26)/t9-,14-,15-,18+/m0/s1
InChIKeyXNKBJJFHFVLOCQ-NELNZIEFSA-N
MW399.27 g/mol
LogP1.94
Rot. Bonds1

About (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 167203391) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID167203391
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name(3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C([C@H]1CC[C@H](O)[C@@H](O)C1)N1CC[C@]2(C1)C(=O)Nc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H20Cl2N2O4/c19-11-6-10-13(7-12(11)20)21-17(26)18(10)3-4-22(8-18)16(25)9-1-2-14(23)15(24)5-9/h6-7,9,14-15,23-24H,1-5,8H2,(H,21,26)/t9-,14-,15-,18+/m0/s1
InChIKeyXNKBJJFHFVLOCQ-NELNZIEFSA-N
XLogP1.94
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5,6-dichloro-1'-[(2S)-2-hydroxypropanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 167203196
(3S)-5,6-dichloro-1'-[(2R)-2,3-dihydroxypropanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 167202958
5,6-dichloro-1'-[2-(dimethylamino)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 167203094
(3S)-5,6-dichloro-1'-(1-methyl-2-oxopyridine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 172518716
(3S)-5,6-dichloro-1'-(2H-triazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 167203189
(3S)-1'-[2-(2-chloro-4-methoxyphenyl)acetyl]-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103769
(3S)-5,6-dichloro-1'-(2-methoxyethylsulfonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 170774122
2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 154879377
1'-(oxetane-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901883
1'-(3-chlorobenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176932
1'-(4-chloro-1-hydroxynaphthalene-2-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 167896087
9H-fluoren-9-ylmethyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183653

Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 167203391) is (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C([C@H]1CC[C@H](O)[C@@H](O)C1)N1CC[C@]2(C1)C(=O)Nc1cc(Cl)c(Cl)cc12.
What is the InChIKey of (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is XNKBJJFHFVLOCQ-NELNZIEFSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c19-11-6-10-13(7-12(11)20)21-17(26)18(10)3-4-22(8-18)16(25)9-1-2-14(23)15(24)5-9/h6-7,9,14-15,23-24H,1-5,8H2,(H,21,26)/t9-,14-,15-,18+/m0/s1.
What are the key properties of (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 399.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dichloro-1'-[(1S,3S,4S)-3,4-dihydroxycyclohexanecarbonyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 167203391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).