5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole

C17H19ClN4O — CID 72857150

IUPAC5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole
SMILESCc1[nH]c2ccc(Cl)cc2c1CCn1cc(C2CCOC2)nn1
InChIInChI=1S/C17H19ClN4O/c1-11-14(15-8-13(18)2-3-16(15)19-11)4-6-22-9-17(20-21-22)12-5-7-23-10-12/h2-3,8-9,12,19H,4-7,10H2,1H3
InChIKeyCEPJPCUADXEHPU-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole

5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole (PubChem CID 72857150) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole
PubChem CID72857150
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole
SMILESCc1[nH]c2ccc(Cl)cc2c1CCn1cc(C2CCOC2)nn1
InChIInChI=1S/C17H19ClN4O/c1-11-14(15-8-13(18)2-3-16(15)19-11)4-6-22-9-17(20-21-22)12-5-7-23-10-12/h2-3,8-9,12,19H,4-7,10H2,1H3
InChIKeyCEPJPCUADXEHPU-UHFFFAOYSA-N
XLogP3.47
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-chlorophenyl)triazol-4-yl]-(1H-indol-3-yl)methyl]-1H-indole
CID 145983932
(NE)-N-[1-[1-(4-chlorophenyl)triazol-4-yl]-2-[(E)-[1-[1-(4-chlorophenyl)triazol-4-yl]-2-(1H-indol-3-yl)ethylidene]amino]oxyethylidene]hydroxylamine
CID 145988735
2-[[4-[(3R)-oxolan-3-yl]triazol-1-yl]methyl]-1H-indole
CID 97154604
5-chloro-2-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-1H-indole
CID 99931248
4-[[1-[2-(4-chloro-1H-indol-3-yl)ethyl]triazol-4-yl]methyl]morpholine
CID 139219565
5-Chloro-3-(tetrahydrofuran-3-yl)-1h-indole
CID 146673557
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 45222323
3-[2-ethoxy-2-methyl-3-(triazol-1-yl)propyl]-1H-indole
CID 56987413
3-[2-methoxy-2-(2H-triazol-4-ylmethyl)butyl]-1H-indole
CID 57254669
5-Chloro-2-{[3-(methoxymethyl)pyrrolidin-1-YL]methyl}-3-methyl-1H-indole
CID 77084437
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-phenyltriazol-4-yl)ethanimine
CID 91357021
3-[1-[1-(5-chloro-1H-indol-2-yl)-2-methylpropyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137100549

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole?
The IUPAC name of 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole (CID 72857150) is 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole?
The canonical SMILES for 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole is Cc1[nH]c2ccc(Cl)cc2c1CCn1cc(C2CCOC2)nn1.
What is the InChIKey of 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole?
The InChIKey is CEPJPCUADXEHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11-14(15-8-13(18)2-3-16(15)19-11)4-6-22-9-17(20-21-22)12-5-7-23-10-12/h2-3,8-9,12,19H,4-7,10H2,1H3.
What are the key properties of 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole?
5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole has a molecular weight of 330.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[2-[4-(oxolan-3-yl)triazol-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 72857150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).