N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

C13H13ClN4O — CID 106394904

IUPACN-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESClc1c(CNCCc2ncno2)[nH]c2ccccc12
InChIInChI=1S/C13H13ClN4O/c14-13-9-3-1-2-4-10(9)18-11(13)7-15-6-5-12-16-8-17-19-12/h1-4,8,15,18H,5-7H2
InChIKeyKVZIDFUAYIOPFH-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.54
Rot. Bonds5

About N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 106394904) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID106394904
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC NameN-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESClc1c(CNCCc2ncno2)[nH]c2ccccc12
InChIInChI=1S/C13H13ClN4O/c14-13-9-3-1-2-4-10(9)18-11(13)7-15-6-5-12-16-8-17-19-12/h1-4,8,15,18H,5-7H2
InChIKeyKVZIDFUAYIOPFH-UHFFFAOYSA-N
XLogP2.54
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.54
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

N-methyl-2-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 14810846
4-(2-methyl-1H-indol-3-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 126768890
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3E,5Z)-3,7-difluoro-2-methylidenehepta-3,5-dienyl]-1,2,4-oxadiazole-3-carboxamide
CID 89989374
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3Z,5E)-5,7-difluoro-2-methylidenehepta-3,5-dienyl]-1,2,4-oxadiazole-3-carboxamide
CID 89989380
3-(3-chloro-5-fluoro-1H-indol-2-yl)-5-methyl-1,2,4-oxadiazole
CID 136365725
N-benzyl-3-chloro-N-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-4-amine
CID 137078375
3-(5-fluoro-1H-indol-3-yl)-5-(2-nitrosoethyl)-1,2,4-oxadiazole
CID 167046849
N-[(5-fluoro-1H-indol-2-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide
CID 29214978
[3-[(4-fluoro-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 82384643
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
CID 86904680
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
CID 86953544
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111554723

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 106394904) is N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is Clc1c(CNCCc2ncno2)[nH]c2ccccc12.
What is the InChIKey of N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is KVZIDFUAYIOPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-13-9-3-1-2-4-10(9)18-11(13)7-15-6-5-12-16-8-17-19-12/h1-4,8,15,18H,5-7H2.
What are the key properties of N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 276.73 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 106394904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).