methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate

C20H15Cl2N3O3 — CID 171842045

IUPACmethyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3nc(Cl)nc(Cl)c3n(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C20H15Cl2N3O3/c1-27-13-6-3-11(4-7-13)10-25-15-9-12(19(26)28-2)5-8-14(15)16-17(25)18(21)24-20(22)23-16/h3-9H,10H2,1-2H3
InChIKeyUZAZLRRYPHTJRR-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.73
Rot. Bonds4

About methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate

methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate (PubChem CID 171842045) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate
PubChem CID171842045
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Namemethyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3nc(Cl)nc(Cl)c3n(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C20H15Cl2N3O3/c1-27-13-6-3-11(4-7-13)10-25-15-9-12(19(26)28-2)5-8-14(15)16-17(25)18(21)24-20(22)23-16/h3-9H,10H2,1-2H3
InChIKeyUZAZLRRYPHTJRR-UHFFFAOYSA-N
XLogP4.73
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate?
The IUPAC name of methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate (CID 171842045) is methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate?
The canonical SMILES for methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate is COC(=O)c1ccc2c3nc(Cl)nc(Cl)c3n(Cc3ccc(OC)cc3)c2c1.
What is the InChIKey of methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate?
The InChIKey is UZAZLRRYPHTJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-27-13-6-3-11(4-7-13)10-25-15-9-12(19(26)28-2)5-8-14(15)16-17(25)18(21)24-20(22)23-16/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate?
methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate is sourced from PubChem (CID 171842045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).