6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C17H19ClN4 — CID 70739065

IUPAC6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCn1cc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)cn1
InChIInChI=1S/C17H19ClN4/c1-2-22-10-12(8-19-22)9-21-7-6-16-14(11-21)13-4-3-5-15(18)17(13)20-16/h3-5,8,10,20H,2,6-7,9,11H2,1H3
InChIKeyBIUVLTQOXBJANH-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.60
Rot. Bonds3

About 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 70739065) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID70739065
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCn1cc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)cn1
InChIInChI=1S/C17H19ClN4/c1-2-22-10-12(8-19-22)9-21-7-6-16-14(11-21)13-4-3-5-15(18)17(13)20-16/h3-5,8,10,20H,2,6-7,9,11H2,1H3
InChIKeyBIUVLTQOXBJANH-UHFFFAOYSA-N
XLogP3.60
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335339
4-[(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-2-methyl-1,3-oxazole
CID 70784040
2-ethyl-6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335330
2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
CID 56712173
2-benzyl-6,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 21231097
2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 117014262
6-[(1-benzylpyrazol-4-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943728
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 70775068
5-benzyl-3-(2,3-dichlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110535258
2-benzyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 13216318
(3aS,6aS)-4-[(2,6-dichlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685476
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone
CID 70781886

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 70739065) is 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is CCn1cc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)cn1.
What is the InChIKey of 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is BIUVLTQOXBJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-2-22-10-12(8-19-22)9-21-7-6-16-14(11-21)13-4-3-5-15(18)17(13)20-16/h3-5,8,10,20H,2,6-7,9,11H2,1H3.
What are the key properties of 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 314.82 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 70739065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).