N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane

C25H38N2OS — CID 143307018

IUPACN,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane
SMILESCC.CC/C=C(\SC)C1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C23H32N2OS.C2H6/c1-5-8-20(27-4)22(25(2)3)12-14-23(15-13-22)21-18(11-16-26-23)17-9-6-7-10-19(17)24-21;1-2/h6-10,24H,5,11-16H2,1-4H3;1-2H3/b20-8-;
InChIKeyJTMUYUZGFGFTKG-BDBVDMKRSA-N
MW414.66 g/mol
LogP6.49
Rot. Bonds4

About N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane

N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane (PubChem CID 143307018) has the molecular formula C25H38N2OS and a molecular weight of 414.66 g/mol. Its IUPAC name is N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane
PubChem CID143307018
Molecular FormulaC25H38N2OS
Molecular Weight414.66 g/mol
Exact Mass414.27
IUPAC NameN,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane
SMILESCC.CC/C=C(\SC)C1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12
InChIInChI=1S/C23H32N2OS.C2H6/c1-5-8-20(27-4)22(25(2)3)12-14-23(15-13-22)21-18(11-16-26-23)17-9-6-7-10-19(17)24-21;1-2/h6-10,24H,5,11-16H2,1-4H3;1-2H3/b20-8-;
InChIKeyJTMUYUZGFGFTKG-BDBVDMKRSA-N
XLogP6.49
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane with MolForge

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Related Compounds

1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25062480
spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine];hydrochloride
CID 154919784
1'-(3-methoxypropyl)-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25059101
1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062215
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118711487
6-fluoro-N,N-dimethyl-1'-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 143652448
1-methyl-1-(2-oxo-2-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)urea
CID 135114267
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062479
3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
CID 126473402
acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173
1'-butylsulfonylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]
CID 135087813
N-ethyl-N-methyl-6-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpyrimidin-4-amine
CID 135120253

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane?
The IUPAC name of N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane (CID 143307018) is N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane.
What is the SMILES notation for N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane?
The canonical SMILES for N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane is CC.CC/C=C(\SC)C1(N(C)C)CCC2(CC1)OCCc1c2[nH]c2ccccc12.
What is the InChIKey of N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane?
The InChIKey is JTMUYUZGFGFTKG-BDBVDMKRSA-N. The full InChI is InChI=1S/C23H32N2OS.C2H6/c1-5-8-20(27-4)22(25(2)3)12-14-23(15-13-22)21-18(11-16-26-23)17-9-6-7-10-19(17)24-21;1-2/h6-10,24H,5,11-16H2,1-4H3;1-2H3/b20-8-;.
What are the key properties of N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane?
N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane has a molecular weight of 414.66 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1'-[(Z)-1-methylsulfanylbut-1-enyl]spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;ethane is sourced from PubChem (CID 143307018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).