2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine

C21H20N4O — CID 17213616

IUPAC2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
SMILESc1cnc(Oc2cccc(CNCCc3c[nH]c4ccccc34)c2)nc1
InChIInChI=1S/C21H20N4O/c1-2-8-20-19(7-1)17(15-25-20)9-12-22-14-16-5-3-6-18(13-16)26-21-23-10-4-11-24-21/h1-8,10-11,13,15,22,25H,9,12,14H2
InChIKeyGJFJVCYOFLSAJN-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.08
Rot. Bonds7

About 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine

2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine (PubChem CID 17213616) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
PubChem CID17213616
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
SMILESc1cnc(Oc2cccc(CNCCc3c[nH]c4ccccc34)c2)nc1
InChIInChI=1S/C21H20N4O/c1-2-8-20-19(7-1)17(15-25-20)9-12-22-14-16-5-3-6-18(13-16)26-21-23-10-4-11-24-21/h1-8,10-11,13,15,22,25H,9,12,14H2
InChIKeyGJFJVCYOFLSAJN-UHFFFAOYSA-N
XLogP4.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(1H-indol-3-yl)-N-[(3-pyridin-3-ylphenyl)methyl]ethanamine
CID 150264043
3-(1H-indol-3-yl)-2-[(3-pyrimidin-2-yloxyphenyl)methylamino]propanoic acid
CID 17213642
2-(1H-indol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 59506885
3-[[2-(1H-indol-3-yl)ethylamino]methyl]benzenesulfonamide
CID 141103412
2-(4-methoxyphenyl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17213608
2-(5-nitro-1H-indol-3-yl)-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 21071640
2-(5-methoxy-1H-indol-3-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 21071638
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110995203
4-N-[2-(1H-indol-3-yl)ethyl]-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861587

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine (CID 17213616) is 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine is c1cnc(Oc2cccc(CNCCc3c[nH]c4ccccc34)c2)nc1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is GJFJVCYOFLSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-2-8-20-19(7-1)17(15-25-20)9-12-22-14-16-5-3-6-18(13-16)26-21-23-10-4-11-24-21/h1-8,10-11,13,15,22,25H,9,12,14H2.
What are the key properties of 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine?
2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 344.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 17213616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).