N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide

C35H43Cl2N3O3S — CID 67760047

IUPACN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C35H43Cl2N3O3S/c1-25(2)43-29-9-7-8-26(20-29)21-34(41)38(3)23-28(27-12-13-31(36)32(37)22-27)14-17-39-18-15-35(16-19-39)24-40(44(4)42)33-11-6-5-10-30(33)35/h5-13,20,22,25,28H,14-19,21,23-24H2,1-4H3
InChIKeyYGKRZDXRYHYXIV-UHFFFAOYSA-N
MW656.72 g/mol
LogP7.10
Rot. Bonds11

About N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide

N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide (PubChem CID 67760047) has the molecular formula C35H43Cl2N3O3S and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
PubChem CID67760047
Molecular FormulaC35H43Cl2N3O3S
Molecular Weight656.72 g/mol
Exact Mass655.24
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C35H43Cl2N3O3S/c1-25(2)43-29-9-7-8-26(20-29)21-34(41)38(3)23-28(27-12-13-31(36)32(37)22-27)14-17-39-18-15-35(16-19-39)24-40(44(4)42)33-11-6-5-10-30(33)35/h5-13,20,22,25,28H,14-19,21,23-24H2,1-4H3
InChIKeyYGKRZDXRYHYXIV-UHFFFAOYSA-N
XLogP7.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide (CID 67760047) is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide is CC(C)Oc1cccc(CC(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
The InChIKey is YGKRZDXRYHYXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N3O3S/c1-25(2)43-29-9-7-8-26(20-29)21-34(41)38(3)23-28(27-12-13-31(36)32(37)22-27)14-17-39-18-15-35(16-19-39)24-40(44(4)42)33-11-6-5-10-30(33)35/h5-13,20,22,25,28H,14-19,21,23-24H2,1-4H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide has a molecular weight of 656.72 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 67760047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).