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

C27H26N4O — CID 39965812

IUPAC(2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine
SMILESCc1ccc(-c2nnc([C@H](C)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C27H26N4O/c1-18-12-14-21(15-13-18)27-31-30-26(32-27)19(2)28-16-23(20-8-4-3-5-9-20)24-17-29-25-11-7-6-10-22(24)25/h3-15,17,19,23,28-29H,16H2,1-2H3/t19-,23-/m0/s1
InChIKeyXYFRCCKMMPMNHM-CVDCTZTESA-N
MW422.53 g/mol
LogP6.01
Rot. Bonds7

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

(2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine (PubChem CID 39965812) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine
PubChem CID39965812
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine
SMILESCc1ccc(-c2nnc([C@H](C)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C27H26N4O/c1-18-12-14-21(15-13-18)27-31-30-26(32-27)19(2)28-16-23(20-8-4-3-5-9-20)24-17-29-25-11-7-6-10-22(24)25/h3-15,17,19,23,28-29H,16H2,1-2H3/t19-,23-/m0/s1
InChIKeyXYFRCCKMMPMNHM-CVDCTZTESA-N
XLogP6.01
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-indol-3-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-phenylethanamine
CID 94000749
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
N-[2-(1H-indol-3-yl)-2-(4-methylphenyl)ethyl]methanesulfonamide
CID 110293010
(2S)-N-carbamoyl-2-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]propanamide
CID 8645365
(2R)-2-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(3-methylphenyl)propanamide
CID 8645306
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1H-indol-3-yl)acetate
CID 7604007
3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
2-(1H-indol-3-yl)-2-phenylethanamine
CID 609935
2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78807783
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17014566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine?
The IUPAC name of (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine (CID 39965812) is (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine.
What is the SMILES notation for (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine?
The canonical SMILES for (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine is Cc1ccc(-c2nnc([C@H](C)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine?
The InChIKey is XYFRCCKMMPMNHM-CVDCTZTESA-N. The full InChI is InChI=1S/C27H26N4O/c1-18-12-14-21(15-13-18)27-31-30-26(32-27)19(2)28-16-23(20-8-4-3-5-9-20)24-17-29-25-11-7-6-10-22(24)25/h3-15,17,19,23,28-29H,16H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of (2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine?
(2S)-2-(1H-indol-3-yl)-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine has a molecular weight of 422.53 g/mol, XLogP of 6.01, 7 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-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-phenylethanamine is sourced from PubChem (CID 39965812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).