N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

C19H22ClN5O2 — CID 45222323

IUPACN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)c1cn(CC2CCCO2)nn1
InChIInChI=1S/C19H22ClN5O2/c1-12-15(16-9-13(20)4-5-17(16)22-12)6-7-21-19(26)18-11-25(24-23-18)10-14-3-2-8-27-14/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3,(H,21,26)
InChIKeyDLTWRJKNDVIIHL-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.87
Rot. Bonds6

About N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 45222323) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID45222323
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC NameN-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)c1cn(CC2CCCO2)nn1
InChIInChI=1S/C19H22ClN5O2/c1-12-15(16-9-13(20)4-5-17(16)22-12)6-7-21-19(26)18-11-25(24-23-18)10-14-3-2-8-27-14/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3,(H,21,26)
InChIKeyDLTWRJKNDVIIHL-UHFFFAOYSA-N
XLogP2.87
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 45222323) is N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)c1cn(CC2CCCO2)nn1.
What is the InChIKey of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is DLTWRJKNDVIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-12-15(16-9-13(20)4-5-17(16)22-12)6-7-21-19(26)18-11-25(24-23-18)10-14-3-2-8-27-14/h4-5,9,11,14,22H,2-3,6-8,10H2,1H3,(H,21,26).
What are the key properties of N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 45222323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).