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

C34H40Cl2N4O2 — CID 19366917

IUPACN-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(C(=O)CN)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C34H40Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(42)38(3)21-26(25-8-9-29(35)30(36)19-25)10-13-39-14-11-34(12-15-39)22-40(32(41)20-37)31-7-5-4-6-28(31)34/h4-9,16-19,26H,10-15,20-22,37H2,1-3H3
InChIKeyWFERAKUTUDTPKM-UHFFFAOYSA-N
MW607.63 g/mol
LogP6.20
Rot. Bonds8

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

N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 19366917) has the molecular formula C34H40Cl2N4O2 and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
PubChem CID19366917
Molecular FormulaC34H40Cl2N4O2
Molecular Weight607.63 g/mol
Exact Mass606.25
IUPAC NameN-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(C(=O)CN)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C34H40Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(42)38(3)21-26(25-8-9-29(35)30(36)19-25)10-13-39-14-11-34(12-15-39)22-40(32(41)20-37)31-7-5-4-6-28(31)34/h4-9,16-19,26H,10-15,20-22,37H2,1-3H3
InChIKeyWFERAKUTUDTPKM-UHFFFAOYSA-N
XLogP6.20
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide (CID 19366917) is N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(C(=O)CN)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
The InChIKey is WFERAKUTUDTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N4O2/c1-23-16-24(2)18-27(17-23)33(42)38(3)21-26(25-8-9-29(35)30(36)19-25)10-13-39-14-11-34(12-15-39)22-40(32(41)20-37)31-7-5-4-6-28(31)34/h4-9,16-19,26H,10-15,20-22,37H2,1-3H3.
What are the key properties of N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide?
N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 607.63 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 19366917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).