(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine

C21H22N4O — CID 94000749

IUPAC(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine
SMILESCc1noc([C@@H](C)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H22N4O/c1-14(21-24-15(2)25-26-21)22-12-18(16-8-4-3-5-9-16)19-13-23-20-11-7-6-10-17(19)20/h3-11,13-14,18,22-23H,12H2,1-2H3/t14-,18+/m1/s1
InChIKeyMTLXDKGOZYFZRO-KDOFPFPSSA-N
MW346.43 g/mol
LogP4.34
Rot. Bonds6

About (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine

(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine (PubChem CID 94000749) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine
PubChem CID94000749
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine
SMILESCc1noc([C@@H](C)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H22N4O/c1-14(21-24-15(2)25-26-21)22-12-18(16-8-4-3-5-9-16)19-13-23-20-11-7-6-10-17(19)20/h3-11,13-14,18,22-23H,12H2,1-2H3/t14-,18+/m1/s1
InChIKeyMTLXDKGOZYFZRO-KDOFPFPSSA-N
XLogP4.34
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine
CID 39965812
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylpyrimidine-4-carboxamide
CID 52536064
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
(2S)-N-carbamoyl-2-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]propanamide
CID 8645365
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-4-methoxypyrimidin-2-amine
CID 9320368
[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic acid
CID 68787766
(2R)-2-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(3-methylphenyl)propanamide
CID 8645306
2-(1H-indol-3-yl)-2-phenylethanamine
CID 609935
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-methylfuran-2-carboxamide
CID 17449245
N-[2-(1H-indol-3-yl)-2-phenylethyl]pentanamide
CID 24599762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine?
The IUPAC name of (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine (CID 94000749) is (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine.
What is the SMILES notation for (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine?
The canonical SMILES for (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine is Cc1noc([C@@H](C)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)n1.
What is the InChIKey of (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine?
The InChIKey is MTLXDKGOZYFZRO-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14(21-24-15(2)25-26-21)22-12-18(16-8-4-3-5-9-16)19-13-23-20-11-7-6-10-17(19)20/h3-11,13-14,18,22-23H,12H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine?
(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine has a molecular weight of 346.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine is sourced from PubChem (CID 94000749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).