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

C27H22ClN3O3 — CID 66605177

IUPACmethyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)nc2)nc2c3ccc(Cl)cc3n(Cc3ccc(OC)cc3)c12
InChIInChI=1S/C27H22ClN3O3/c1-16-4-7-18(14-29-16)23-13-22(27(32)34-3)26-25(30-23)21-11-8-19(28)12-24(21)31(26)15-17-5-9-20(33-2)10-6-17/h4-14H,15H2,1-3H3
InChIKeyPPEYPQZWWGWFOK-UHFFFAOYSA-N
MW471.94 g/mol
LogP6.06
Rot. Bonds5

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

methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate (PubChem CID 66605177) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate
PubChem CID66605177
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Namemethyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)nc2)nc2c3ccc(Cl)cc3n(Cc3ccc(OC)cc3)c12
InChIInChI=1S/C27H22ClN3O3/c1-16-4-7-18(14-29-16)23-13-22(27(32)34-3)26-25(30-23)21-11-8-19(28)12-24(21)31(26)15-17-5-9-20(33-2)10-6-17/h4-14H,15H2,1-3H3
InChIKeyPPEYPQZWWGWFOK-UHFFFAOYSA-N
XLogP6.06
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
The IUPAC name of methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate (CID 66605177) is methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
The canonical SMILES for methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate is COC(=O)c1cc(-c2ccc(C)nc2)nc2c3ccc(Cl)cc3n(Cc3ccc(OC)cc3)c12.
What is the InChIKey of methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
The InChIKey is PPEYPQZWWGWFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-16-4-7-18(14-29-16)23-13-22(27(32)34-3)26-25(30-23)21-11-8-19(28)12-24(21)31(26)15-17-5-9-20(33-2)10-6-17/h4-14H,15H2,1-3H3.
What are the key properties of methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate?
methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5-[(4-methoxyphenyl)methyl]-2-(6-methyl-3-pyridinyl)pyrido[3,2-b]indole-4-carboxylate is sourced from PubChem (CID 66605177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).