5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C31H40ClN3O2 — CID 168996973

IUPAC5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC=C(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1/C=C\C(C)CC)C(C)CC
InChIInChI=1S/C31H40ClN3O2/c1-6-21(3)8-9-24-18-26(20-33-29(24)23(5)22(4)7-2)37-17-16-35-14-12-31(13-15-35)27-19-25(32)10-11-28(27)34-30(31)36/h8-11,18-22H,5-7,12-17H2,1-4H3,(H,34,36)/b9-8-
InChIKeySQXMYAYGWFTBJB-HJWRWDBZSA-N
MW522.13 g/mol
LogP7.22
Rot. Bonds10

About 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168996973) has the molecular formula C31H40ClN3O2 and a molecular weight of 522.13 g/mol. Its IUPAC name is 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID168996973
Molecular FormulaC31H40ClN3O2
Molecular Weight522.13 g/mol
Exact Mass521.28
IUPAC Name5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC=C(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1/C=C\C(C)CC)C(C)CC
InChIInChI=1S/C31H40ClN3O2/c1-6-21(3)8-9-24-18-26(20-33-29(24)23(5)22(4)7-2)37-17-16-35-14-12-31(13-15-35)27-19-25(32)10-11-28(27)34-30(31)36/h8-11,18-22H,5-7,12-17H2,1-4H3,(H,34,36)/b9-8-
InChIKeySQXMYAYGWFTBJB-HJWRWDBZSA-N
XLogP7.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.13
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168996973) is 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is C=C(c1ncc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1/C=C\C(C)CC)C(C)CC.
What is the InChIKey of 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is SQXMYAYGWFTBJB-HJWRWDBZSA-N. The full InChI is InChI=1S/C31H40ClN3O2/c1-6-21(3)8-9-24-18-26(20-33-29(24)23(5)22(4)7-2)37-17-16-35-14-12-31(13-15-35)27-19-25(32)10-11-28(27)34-30(31)36/h8-11,18-22H,5-7,12-17H2,1-4H3,(H,34,36)/b9-8-.
What are the key properties of 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one?
5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 522.13 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[2-[[5-[(Z)-3-methylpent-1-enyl]-6-(3-methylpent-1-en-2-yl)-3-pyridinyl]oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168996973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).