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

C17H21ClN4 — CID 19624880

IUPAC2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)c(C)c1CNCCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN4/c1-11-16(12(2)22(3)21-11)10-19-7-6-13-9-20-17-5-4-14(18)8-15(13)17/h4-5,8-9,19-20H,6-7,10H2,1-3H3
InChIKeyPMJCRIYRQHQUIO-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.50
Rot. Bonds5

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

2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 19624880) has the molecular formula C17H21ClN4 and a molecular weight of 316.84 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID19624880
Molecular FormulaC17H21ClN4
Molecular Weight316.84 g/mol
Exact Mass316.15
IUPAC Name2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)c(C)c1CNCCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN4/c1-11-16(12(2)22(3)21-11)10-19-7-6-13-9-20-17-5-4-14(18)8-15(13)17/h4-5,8-9,19-20H,6-7,10H2,1-3H3
InChIKeyPMJCRIYRQHQUIO-UHFFFAOYSA-N
XLogP3.50
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 30054388
1-(2,5-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79006355
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111779710
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
3-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5-fluoro-1H-indol-3-yl)ethanamine
CID 19624897
N-[2-(1H-indol-3-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41359496
5-chloro-1,3-dimethyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 5004905
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110997009
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 17272253
N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 71916752
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-indol-3-yl)ethanamine
CID 19624925

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine (CID 19624880) is 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is Cc1nn(C)c(C)c1CNCCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is PMJCRIYRQHQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4/c1-11-16(12(2)22(3)21-11)10-19-7-6-13-9-20-17-5-4-14(18)8-15(13)17/h4-5,8-9,19-20H,6-7,10H2,1-3H3.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine?
2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 316.84 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 19624880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).