(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C26H22Cl2N2O3 — CID 171351739

IUPAC(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3c(c4cc(Cl)ccc4n3C)CCN2C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2O3/c1-29-23-12-7-18(28)15-22(23)21-13-14-30(26(31)33-20-10-5-17(27)6-11-20)24(25(21)29)16-3-8-19(32-2)9-4-16/h3-12,15,24H,13-14H2,1-2H3
InChIKeyQBVIWWHXRZKNKM-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.64
Rot. Bonds3

About (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 171351739) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID171351739
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3c(c4cc(Cl)ccc4n3C)CCN2C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2O3/c1-29-23-12-7-18(28)15-22(23)21-13-14-30(26(31)33-20-10-5-17(27)6-11-20)24(25(21)29)16-3-8-19(32-2)9-4-16/h3-12,15,24H,13-14H2,1-2H3
InChIKeyQBVIWWHXRZKNKM-UHFFFAOYSA-N
XLogP6.64
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
[6-chloro-9-(4-chlorobenzoyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 159645337
carbanide;phenyl 6-chloro-9-ethyl-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;uranium(2+)
CID 163941647
(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
CID 70650824
(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90841577
(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155000671
(4-chlorophenyl) 6-chloro-1-[4-[2-(2-methoxyethoxy)-2-oxoethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91325648
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
(4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004340
(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
(4-chlorophenyl) 6-chloro-1-(4-pyrimidin-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77391964
(4-chlorophenyl) (1S)-6-chloro-1-[4-(oxan-4-yloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986174

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 171351739) is (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3c(c4cc(Cl)ccc4n3C)CCN2C(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is QBVIWWHXRZKNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-29-23-12-7-18(28)15-22(23)21-13-14-30(26(31)33-20-10-5-17(27)6-11-20)24(25(21)29)16-3-8-19(32-2)9-4-16/h3-12,15,24H,13-14H2,1-2H3.
What are the key properties of (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
(4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 481.38 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 6-chloro-1-(4-methoxyphenyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 171351739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).