methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate

C27H22ClN3O2 — CID 66599308

IUPACmethyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)nc2)nc2c3ccc(Cl)cc3n(Cc3ccc(C)cc3)c12
InChIInChI=1S/C27H22ClN3O2/c1-16-4-7-18(8-5-16)15-31-24-12-20(28)10-11-21(24)25-26(31)22(27(32)33-3)13-23(30-25)19-9-6-17(2)29-14-19/h4-14H,15H2,1-3H3
InChIKeyNWMAZEGQCIZOHB-UHFFFAOYSA-N
MW455.95 g/mol
LogP6.36
Rot. Bonds4

About methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate

methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate (PubChem CID 66599308) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate
PubChem CID66599308
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC Namemethyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)nc2)nc2c3ccc(Cl)cc3n(Cc3ccc(C)cc3)c12
InChIInChI=1S/C27H22ClN3O2/c1-16-4-7-18(8-5-16)15-31-24-12-20(28)10-11-21(24)25-26(31)22(27(32)33-3)13-23(30-25)19-9-6-17(2)29-14-19/h4-14H,15H2,1-3H3
InChIKeyNWMAZEGQCIZOHB-UHFFFAOYSA-N
XLogP6.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
The IUPAC name of methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate (CID 66599308) is methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
The canonical SMILES for methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate is COC(=O)c1cc(-c2ccc(C)nc2)nc2c3ccc(Cl)cc3n(Cc3ccc(C)cc3)c12.
What is the InChIKey of methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
The InChIKey is NWMAZEGQCIZOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-16-4-7-18(8-5-16)15-31-24-12-20(28)10-11-21(24)25-26(31)22(27(32)33-3)13-23(30-25)19-9-6-17(2)29-14-19/h4-14H,15H2,1-3H3.
What are the key properties of methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate has a molecular weight of 455.95 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5-[(4-methylphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate is sourced from PubChem (CID 66599308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).