8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C16H18ClN5 — CID 77081383

IUPAC8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCn1ncnc1CN1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C16H18ClN5/c1-2-22-16(18-10-19-22)9-21-6-5-15-13(8-21)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,20H,2,5-6,8-9H2,1H3
InChIKeyJVSFFPIURVNXBW-UHFFFAOYSA-N
MW315.81 g/mol
LogP2.99
Rot. Bonds3

About 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 77081383) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID77081383
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCn1ncnc1CN1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C16H18ClN5/c1-2-22-16(18-10-19-22)9-21-6-5-15-13(8-21)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,20H,2,5-6,8-9H2,1H3
InChIKeyJVSFFPIURVNXBW-UHFFFAOYSA-N
XLogP2.99
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 77081383) is 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is CCn1ncnc1CN1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is JVSFFPIURVNXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-2-22-16(18-10-19-22)9-21-6-5-15-13(8-21)12-7-11(17)3-4-14(12)20-15/h3-4,7,10,20H,2,5-6,8-9H2,1H3.
What are the key properties of 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 315.81 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 77081383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).