(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine

C24H30N4S — CID 145005321

IUPAC(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine
SMILESN/C=C(\N)c1ccc2c(ccn2CC2CCN(SCCc3ccccc3)CC2)c1
InChIInChI=1S/C24H30N4S/c25-17-23(26)21-6-7-24-22(16-21)10-12-27(24)18-20-8-13-28(14-9-20)29-15-11-19-4-2-1-3-5-19/h1-7,10,12,16-17,20H,8-9,11,13-15,18,25-26H2/b23-17-
InChIKeySXAADBCXLAIEFB-QJOMJCCJSA-N
MW406.60 g/mol
LogP4.46
Rot. Bonds7

About (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine

(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine (PubChem CID 145005321) has the molecular formula C24H30N4S and a molecular weight of 406.60 g/mol. Its IUPAC name is (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine
PubChem CID145005321
Molecular FormulaC24H30N4S
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine
SMILESN/C=C(\N)c1ccc2c(ccn2CC2CCN(SCCc3ccccc3)CC2)c1
InChIInChI=1S/C24H30N4S/c25-17-23(26)21-6-7-24-22(16-21)10-12-27(24)18-20-8-13-28(14-9-20)29-15-11-19-4-2-1-3-5-19/h1-7,10,12,16-17,20H,8-9,11,13-15,18,25-26H2/b23-17-
InChIKeySXAADBCXLAIEFB-QJOMJCCJSA-N
XLogP4.46
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one
CID 157395477
2-[1-(cyclopropylmethyl)indol-5-yl]ethanamine
CID 115106812
1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354977
2-[1-(cyclopentylmethyl)indol-5-yl]ethanol
CID 115106761
[1-(cyclobutylmethyl)indol-5-yl]methanol
CID 117118884
1-benzyl-N'-hydroxyindole-5-carboximidamide
CID 107920718
benzyl 3-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118354912
5-cyclopropyl-2-[[1-(cyclopropylmethyl)indol-5-yl]methyl]benzoic acid
CID 159831646
1-[(1-benzylpyrrolidin-3-yl)methyl]indole-5-carbonitrile
CID 21201434
N,N-dimethyl-3-[5-[[4-(2-phenylethyl)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129206446
ethyl (E)-3-[[1-(cyclopropylmethyl)indol-5-yl]amino]-3-phenylprop-2-enoate
CID 23636399
(3R)-1-chloro-3-(2-phenylethyl)pyrrolidine
CID 89099207

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine?
The IUPAC name of (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine (CID 145005321) is (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine is N/C=C(\N)c1ccc2c(ccn2CC2CCN(SCCc3ccccc3)CC2)c1.
What is the InChIKey of (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine?
The InChIKey is SXAADBCXLAIEFB-QJOMJCCJSA-N. The full InChI is InChI=1S/C24H30N4S/c25-17-23(26)21-6-7-24-22(16-21)10-12-27(24)18-20-8-13-28(14-9-20)29-15-11-19-4-2-1-3-5-19/h1-7,10,12,16-17,20H,8-9,11,13-15,18,25-26H2/b23-17-.
What are the key properties of (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine?
(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine has a molecular weight of 406.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine is sourced from PubChem (CID 145005321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).