N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane

C34H50N4O3S — CID 143048892

IUPACN-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane
SMILESC/C=N/C=C\C(C)C.CCC.CSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC=O)CC2)c2ccccc21
InChIInChI=1S/C24H29N3O3S.C7H13N.C3H8/c1-31-27-17-24(20-9-5-6-10-22(20)27)11-13-26(14-12-24)23(29)21(25-18-28)16-30-15-19-7-3-2-4-8-19;1-4-8-6-5-7(2)3;1-3-2/h2-10,18,21H,11-17H2,1H3,(H,25,28);4-7H,1-3H3;3H2,1-2H3/b;6-5-,8-4+;
InChIKeyFRWXIWUBYPVLMV-ASQUBNKKSA-N
MW594.87 g/mol
LogP6.64
Rot. Bonds10

About N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane

N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane (PubChem CID 143048892) has the molecular formula C34H50N4O3S and a molecular weight of 594.87 g/mol. Its IUPAC name is N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane.

Molecular Properties

Compound NameN-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane
PubChem CID143048892
Molecular FormulaC34H50N4O3S
Molecular Weight594.87 g/mol
Exact Mass594.36
IUPAC NameN-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane
SMILESC/C=N/C=C\C(C)C.CCC.CSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC=O)CC2)c2ccccc21
InChIInChI=1S/C24H29N3O3S.C7H13N.C3H8/c1-31-27-17-24(20-9-5-6-10-22(20)27)11-13-26(14-12-24)23(29)21(25-18-28)16-30-15-19-7-3-2-4-8-19;1-4-8-6-5-7(2)3;1-3-2/h2-10,18,21H,11-17H2,1H3,(H,25,28);4-7H,1-3H3;3H2,1-2H3/b;6-5-,8-4+;
InChIKeyFRWXIWUBYPVLMV-ASQUBNKKSA-N
XLogP6.64
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
CID 143048893
1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one
CID 143048878
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
[2-methyl-1-[[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 23529195
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
N-[(2R)-1-oxo-3-phenylmethoxy-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-2-yl]-2-piperidin-1-ylacetamide
CID 143048854
8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 149450786
N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 154201030
(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 170408622
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867263

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane?
The IUPAC name of N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane (CID 143048892) is N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane.
What is the SMILES notation for N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane?
The canonical SMILES for N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane is C/C=N/C=C\C(C)C.CCC.CSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC=O)CC2)c2ccccc21.
What is the InChIKey of N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane?
The InChIKey is FRWXIWUBYPVLMV-ASQUBNKKSA-N. The full InChI is InChI=1S/C24H29N3O3S.C7H13N.C3H8/c1-31-27-17-24(20-9-5-6-10-22(20)27)11-13-26(14-12-24)23(29)21(25-18-28)16-30-15-19-7-3-2-4-8-19;1-4-8-6-5-7(2)3;1-3-2/h2-10,18,21H,11-17H2,1H3,(H,25,28);4-7H,1-3H3;3H2,1-2H3/b;6-5-,8-4+;.
What are the key properties of N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane?
N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane has a molecular weight of 594.87 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane is sourced from PubChem (CID 143048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).