(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine

C28H34N2 — CID 124825324

IUPAC(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1cn(Cc2ccccc2)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N2/c1-20(28-14-22-11-23(15-28)13-24(12-22)16-28)29-17-25-19-30(18-21-7-3-2-4-8-21)27-10-6-5-9-26(25)27/h2-10,19-20,22-24,29H,11-18H2,1H3/t20-,22?,23?,24?,28?/m0/s1
InChIKeyQCZSSJLYOOYMEQ-NVUQSHBQSA-N
MW398.59 g/mol
LogP6.38
Rot. Bonds6

About (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine

(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine (PubChem CID 124825324) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine
PubChem CID124825324
Molecular FormulaC28H34N2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC Name(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1cn(Cc2ccccc2)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N2/c1-20(28-14-22-11-23(15-28)13-24(12-22)16-28)29-17-25-19-30(18-21-7-3-2-4-8-21)27-10-6-5-9-26(25)27/h2-10,19-20,22-24,29H,11-18H2,1H3/t20-,22?,23?,24?,28?/m0/s1
InChIKeyQCZSSJLYOOYMEQ-NVUQSHBQSA-N
XLogP6.38
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(1-adamantyl)-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methyl]ethanamine
CID 124824769
(1S)-1-(1-adamantyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 27088604
N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methyl]adamantan-1-amine
CID 124895823
2-[[1-(1-adamantyl)ethylamino]methyl]aniline
CID 66387822
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 17211440
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663
(2S)-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823717
(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124822546
(2R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124823338
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
(1R)-1-(1-adamantyl)-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine
CID 7059784
N-[(1-benzylindol-3-yl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 124830690

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine (CID 124825324) is (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine is C[C@H](NCc1cn(Cc2ccccc2)c2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine?
The InChIKey is QCZSSJLYOOYMEQ-NVUQSHBQSA-N. The full InChI is InChI=1S/C28H34N2/c1-20(28-14-22-11-23(15-28)13-24(12-22)16-28)29-17-25-19-30(18-21-7-3-2-4-8-21)27-10-6-5-9-26(25)27/h2-10,19-20,22-24,29H,11-18H2,1H3/t20-,22?,23?,24?,28?/m0/s1.
What are the key properties of (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine?
(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine has a molecular weight of 398.59 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine is sourced from PubChem (CID 124825324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).