(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone

C18H16ClN3O2 — CID 70781886

IUPAC(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)ccn1
InChIInChI=1S/C18H16ClN3O2/c1-24-16-9-11(5-7-20-16)18(23)22-8-6-15-13(10-22)12-3-2-4-14(19)17(12)21-15/h2-5,7,9,21H,6,8,10H2,1H3
InChIKeyZSSCIKGBGVYMJV-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.42
Rot. Bonds2

About (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone

(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone (PubChem CID 70781886) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone
PubChem CID70781886
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)ccn1
InChIInChI=1S/C18H16ClN3O2/c1-24-16-9-11(5-7-20-16)18(23)22-8-6-15-13(10-22)12-3-2-4-14(19)17(12)21-15/h2-5,7,9,21H,6,8,10H2,1H3
InChIKeyZSSCIKGBGVYMJV-UHFFFAOYSA-N
XLogP3.42
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.42
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-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyridin-2-ylmethanone
CID 110667856
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 70775068
1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-ylpropan-1-one
CID 70750174
cyclopropyl-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 110667876
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-imidazol-2-yl)methanone
CID 169197002
[3-(3,5-dimethyl-1,2-oxazol-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-methoxy-4-pyridinyl)methanone
CID 31043479
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 30858360
6-chloro-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335339
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 113089802

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone (CID 70781886) is (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)ccn1.
What is the InChIKey of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is ZSSCIKGBGVYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-24-16-9-11(5-7-20-16)18(23)22-8-6-15-13(10-22)12-3-2-4-14(19)17(12)21-15/h2-5,7,9,21H,6,8,10H2,1H3.
What are the key properties of (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone?
(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 341.80 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 70781886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).