(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

C30H31Cl4N3O4S — CID 10394703

IUPAC(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C30H31Cl4N3O4S/c1-42(39,40)37-19-30(22-4-2-3-5-28(22)37)10-12-36(13-11-30)29(38)27(35-16-20-6-8-23(31)25(33)14-20)18-41-17-21-7-9-24(32)26(34)15-21/h2-9,14-15,27,35H,10-13,16-19H2,1H3/t27-/m0/s1
InChIKeyAIYKBTXDRPARHM-MHZLTWQESA-N
MW671.47 g/mol
LogP6.32
Rot. Bonds9

About (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 10394703) has the molecular formula C30H31Cl4N3O4S and a molecular weight of 671.47 g/mol. Its IUPAC name is (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
PubChem CID10394703
Molecular FormulaC30H31Cl4N3O4S
Molecular Weight671.47 g/mol
Exact Mass669.08
IUPAC Name(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C30H31Cl4N3O4S/c1-42(39,40)37-19-30(22-4-2-3-5-28(22)37)10-12-36(13-11-30)29(38)27(35-16-20-6-8-23(31)25(33)14-20)18-41-17-21-7-9-24(32)26(34)15-21/h2-9,14-15,27,35H,10-13,16-19H2,1H3/t27-/m0/s1
InChIKeyAIYKBTXDRPARHM-MHZLTWQESA-N
XLogP6.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one (CID 10394703) is (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one is CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is AIYKBTXDRPARHM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31Cl4N3O4S/c1-42(39,40)37-19-30(22-4-2-3-5-28(22)37)10-12-36(13-11-30)29(38)27(35-16-20-6-8-23(31)25(33)14-20)18-41-17-21-7-9-24(32)26(34)15-21/h2-9,14-15,27,35H,10-13,16-19H2,1H3/t27-/m0/s1.
What are the key properties of (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 671.47 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 10394703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).