N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide

C35H41Cl2N3O2 — CID 54074425

IUPACN-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
SMILESCC(=O)N1c2ccccc2C2(CCN(CC[C@H](CN(C)C(=O)c3cc(C)cc(C)c3)c3ccc(Cl)c(Cl)c3)CC2)[C@@H]1C
InChIInChI=1S/C35H41Cl2N3O2/c1-23-18-24(2)20-29(19-23)34(42)38(5)22-28(27-10-11-31(36)32(37)21-27)12-15-39-16-13-35(14-17-39)25(3)40(26(4)41)33-9-7-6-8-30(33)35/h6-11,18-21,25,28H,12-17,22H2,1-5H3/t25-,28+/m0/s1
InChIKeyMIRPEXFYHVUIRT-LBNVMWSVSA-N
MW606.64 g/mol
LogP7.64
Rot. Bonds7

About N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide

N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 54074425) has the molecular formula C35H41Cl2N3O2 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
PubChem CID54074425
Molecular FormulaC35H41Cl2N3O2
Molecular Weight606.64 g/mol
Exact Mass605.26
IUPAC NameN-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
SMILESCC(=O)N1c2ccccc2C2(CCN(CC[C@H](CN(C)C(=O)c3cc(C)cc(C)c3)c3ccc(Cl)c(Cl)c3)CC2)[C@@H]1C
InChIInChI=1S/C35H41Cl2N3O2/c1-23-18-24(2)20-29(19-23)34(42)38(5)22-28(27-10-11-31(36)32(37)21-27)12-15-39-16-13-35(14-17-39)25(3)40(26(4)41)33-9-7-6-8-30(33)35/h6-11,18-21,25,28H,12-17,22H2,1-5H3/t25-,28+/m0/s1
InChIKeyMIRPEXFYHVUIRT-LBNVMWSVSA-N
XLogP7.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 67760504
N-[2-(3,4-dichlorophenyl)-4-[1-(2,2-dimethylpropanoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-N,3,5-trimethylbenzamide
CID 19366958
N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 19366917
N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 18392650
3-chloro-N-[2-(3,4-dichlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 10507025
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 18392640
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 18396829
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 18392649
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide
CID 18392632
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide
CID 18392692

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide (CID 54074425) is N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide is CC(=O)N1c2ccccc2C2(CCN(CC[C@H](CN(C)C(=O)c3cc(C)cc(C)c3)c3ccc(Cl)c(Cl)c3)CC2)[C@@H]1C.
What is the InChIKey of N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
The InChIKey is MIRPEXFYHVUIRT-LBNVMWSVSA-N. The full InChI is InChI=1S/C35H41Cl2N3O2/c1-23-18-24(2)20-29(19-23)34(42)38(5)22-28(27-10-11-31(36)32(37)21-27)12-15-39-16-13-35(14-17-39)25(3)40(26(4)41)33-9-7-6-8-30(33)35/h6-11,18-21,25,28H,12-17,22H2,1-5H3/t25-,28+/m0/s1.
What are the key properties of N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 606.64 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 54074425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).