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

C20H19ClN2O3 — CID 113089802

IUPAC(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCc2[nH]c3cc(Cl)ccc3c2C1
InChIInChI=1S/C20H19ClN2O3/c1-25-17-4-3-5-18(26-2)19(17)20(24)23-9-8-15-14(11-23)13-7-6-12(21)10-16(13)22-15/h3-7,10,22H,8-9,11H2,1-2H3
InChIKeyZHWOIFVKGGCONH-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.04
Rot. Bonds3

About (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone

(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone (PubChem CID 113089802) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
PubChem CID113089802
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCc2[nH]c3cc(Cl)ccc3c2C1
InChIInChI=1S/C20H19ClN2O3/c1-25-17-4-3-5-18(26-2)19(17)20(24)23-9-8-15-14(11-23)13-7-6-12(21)10-16(13)22-15/h3-7,10,22H,8-9,11H2,1-2H3
InChIKeyZHWOIFVKGGCONH-UHFFFAOYSA-N
XLogP4.04
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.04
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

(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
CID 113089794
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113089789
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
1-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089780
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dimethoxyphenyl)methanone
CID 108750140
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 29136888
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone (CID 113089802) is (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCc2[nH]c3cc(Cl)ccc3c2C1.
What is the InChIKey of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone?
The InChIKey is ZHWOIFVKGGCONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-25-17-4-3-5-18(26-2)19(17)20(24)23-9-8-15-14(11-23)13-7-6-12(21)10-16(13)22-15/h3-7,10,22H,8-9,11H2,1-2H3.
What are the key properties of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone?
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone has a molecular weight of 370.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 113089802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).