(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine

C31H38N4O — CID 42168993

IUPAC(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
SMILESCOCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C31H38N4O/c1-36-19-18-35(23-26-10-7-15-32-22-26)31(20-25-8-3-2-4-9-25)27-13-16-34(17-14-27)24-29-21-28-11-5-6-12-30(28)33-29/h2-12,15,21-22,27,31,33H,13-14,16-20,23-24H2,1H3/t31-/m0/s1
InChIKeyBDPXXCLUPYBJGZ-HKBQPEDESA-N
MW482.67 g/mol
LogP5.53
Rot. Bonds11

About (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine

(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 42168993) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID42168993
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
SMILESCOCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C31H38N4O/c1-36-19-18-35(23-26-10-7-15-32-22-26)31(20-25-8-3-2-4-9-25)27-13-16-34(17-14-27)24-29-21-28-11-5-6-12-30(28)33-29/h2-12,15,21-22,27,31,33H,13-14,16-20,23-24H2,1H3/t31-/m0/s1
InChIKeyBDPXXCLUPYBJGZ-HKBQPEDESA-N
XLogP5.53
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine
CID 29256610
1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 118757257
6-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 45226926
(1S)-N-(2-methoxyethyl)-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamine
CID 26335823
8-(1H-indol-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26146175
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole
CID 76995991
(3R)-N-(2-methoxyethyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95551862
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3187727
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 124756503
(2,3-dimethylquinoxalin-6-yl)-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 42277931
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine (CID 42168993) is (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine is COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1.
What is the InChIKey of (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is BDPXXCLUPYBJGZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H38N4O/c1-36-19-18-35(23-26-10-7-15-32-22-26)31(20-25-8-3-2-4-9-25)27-13-16-34(17-14-27)24-29-21-28-11-5-6-12-30(28)33-29/h2-12,15,21-22,27,31,33H,13-14,16-20,23-24H2,1H3/t31-/m0/s1.
What are the key properties of (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine?
(1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 482.67 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 42168993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).