[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone

C33H26Cl2N2O3 — CID 159645337

IUPAC[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2c3c(c4cc(Cl)ccc4n3C(=O)c3ccc(Cl)cc3)CCN2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H26Cl2N2O3/c1-20-3-5-22(6-4-20)32(38)36-18-17-27-28-19-25(35)13-16-29(28)37(33(39)23-7-11-24(34)12-8-23)31(27)30(36)21-9-14-26(40-2)15-10-21/h3-16,19,30H,17-18H2,1-2H3
InChIKeyNENOGVXXWFSJMT-UHFFFAOYSA-N
MW569.49 g/mol
LogP7.74
Rot. Bonds4

About [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone

[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone (PubChem CID 159645337) has the molecular formula C33H26Cl2N2O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
PubChem CID159645337
Molecular FormulaC33H26Cl2N2O3
Molecular Weight569.49 g/mol
Exact Mass568.13
IUPAC Name[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2c3c(c4cc(Cl)ccc4n3C(=O)c3ccc(Cl)cc3)CCN2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H26Cl2N2O3/c1-20-3-5-22(6-4-20)32(38)36-18-17-27-28-19-25(35)13-16-29(28)37(33(39)23-7-11-24(34)12-8-23)31(27)30(36)21-9-14-26(40-2)15-10-21/h3-16,19,30H,17-18H2,1-2H3
InChIKeyNENOGVXXWFSJMT-UHFFFAOYSA-N
XLogP7.74
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 171351739
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate
CID 159135099
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
potassium;[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl] acetate;hydride
CID 173442022
(4-methoxyphenyl)-(3-methylcarbazol-9-yl)methanone
CID 71534571
(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1270683
N-(5-chloro-2-methylphenyl)-6-methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920994
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261

Frequently Asked Questions

What is the IUPAC name of [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone (CID 159645337) is [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone is COc1ccc(C2c3c(c4cc(Cl)ccc4n3C(=O)c3ccc(Cl)cc3)CCN2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is NENOGVXXWFSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O3/c1-20-3-5-22(6-4-20)32(38)36-18-17-27-28-19-25(35)13-16-29(28)37(33(39)23-7-11-24(34)12-8-23)31(27)30(36)21-9-14-26(40-2)15-10-21/h3-16,19,30H,17-18H2,1-2H3.
What are the key properties of [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone?
[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 569.49 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 159645337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).