trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol

C23H28N2O — CID 95242640

IUPACtrans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol
SMILESCn1cc(CN(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)c2ccccc21
InChIInChI=1S/C23H28N2O/c1-24-16-19(20-11-5-6-12-21(20)24)17-25(15-18-9-3-2-4-10-18)22-13-7-8-14-23(22)26/h2-6,9-12,16,22-23,26H,7-8,13-15,17H2,1H3/t22-,23-/m0/s1
InChIKeyOUXWLMCCCZTPEC-GOTSBHOMSA-N
MW348.49 g/mol
LogP4.48
Rot. Bonds5

About trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol (PubChem CID 95242640) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol
PubChem CID95242640
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Nametrans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol
SMILESCn1cc(CN(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)c2ccccc21
InChIInChI=1S/C23H28N2O/c1-24-16-19(20-11-5-6-12-21(20)24)17-25(15-18-9-3-2-4-10-18)22-13-7-8-14-23(22)26/h2-6,9-12,16,22-23,26H,7-8,13-15,17H2,1H3/t22-,23-/m0/s1
InChIKeyOUXWLMCCCZTPEC-GOTSBHOMSA-N
XLogP4.48
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopentyl-[(1-methylindol-3-yl)methyl]amino]acetic acid
CID 65058560
trans-(1S,2S)-2-[benzyl(ethyl)amino]cyclohexan-1-ol
CID 102731816
2-[(1-methylindol-3-yl)methylamino]cycloheptan-1-ol
CID 107236127
N-[2-(1-methylindol-3-yl)ethyl]cyclopentanamine
CID 82477892
N-cyclopentyloxy-1-(1-methylindol-3-yl)methanamine
CID 107236114
(1S,2R,7S)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
CID 71500771
[3-methyl-1-[(1-methylindol-3-yl)methylamino]cyclohexyl]methanol
CID 107235623
2-N-methyl-2-N-(1-methylindol-3-yl)cyclohexane-1,2-diamine
CID 115117895
N-methyl-N-[(1-methylindol-3-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 106602546
(1R,2S)-2-[methyl-[(1-methylindol-3-yl)methyl]amino]-1-phenylpropan-1-ol
CID 15496455
N,N'-dimethyl-N,N'-bis[(1-methylindol-3-yl)methyl]propane-1,3-diamine
CID 140589591
1-[(1-methylindol-3-yl)methyl]azepane-2-carboxylic acid
CID 65069474

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol (CID 95242640) is trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol is Cn1cc(CN(Cc2ccccc2)[C@H]2CCCC[C@@H]2O)c2ccccc21.
What is the InChIKey of trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol?
The InChIKey is OUXWLMCCCZTPEC-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H28N2O/c1-24-16-19(20-11-5-6-12-21(20)24)17-25(15-18-9-3-2-4-10-18)22-13-7-8-14-23(22)26/h2-6,9-12,16,22-23,26H,7-8,13-15,17H2,1H3/t22-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol has a molecular weight of 348.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[benzyl-[(1-methylindol-3-yl)methyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 95242640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).