methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

C20H14Cl2N2O2 — CID 127025994

IUPACmethyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14Cl2N2O2/c1-26-20(25)13-8-16-15-4-2-3-5-18(15)24(19(16)23-10-13)11-12-6-7-14(21)9-17(12)22/h2-10H,11H2,1H3
InChIKeyFLZXAGUQRUORJA-UHFFFAOYSA-N
MW385.25 g/mol
LogP5.33
Rot. Bonds3

About methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127025994) has the molecular formula C20H14Cl2N2O2 and a molecular weight of 385.25 g/mol. Its IUPAC name is methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127025994
Molecular FormulaC20H14Cl2N2O2
Molecular Weight385.25 g/mol
Exact Mass384.04
IUPAC Namemethyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14Cl2N2O2/c1-26-20(25)13-8-16-15-4-2-3-5-18(15)24(19(16)23-10-13)11-12-6-7-14(21)9-17(12)22/h2-10H,11H2,1H3
InChIKeyFLZXAGUQRUORJA-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127025994) is methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is FLZXAGUQRUORJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2/c1-26-20(25)13-8-16-15-4-2-3-5-18(15)24(19(16)23-10-13)11-12-6-7-14(21)9-17(12)22/h2-10H,11H2,1H3.
What are the key properties of methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 385.25 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2,4-dichlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127025994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).