methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate

C28H25ClN3O3+ — CID 91269397

IUPACmethyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)[n+](C)c2)nc2c3ccc(Cl)cc3n(Cc3ccc(OC)cc3)c12
InChIInChI=1S/C28H25ClN3O3/c1-17-5-8-19(16-31(17)2)24-14-23(28(33)35-4)27-26(30-24)22-12-9-20(29)13-25(22)32(27)15-18-6-10-21(34-3)11-7-18/h5-14,16H,15H2,1-4H3/q+1
InChIKeyYNHHPPGJENYMTP-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.49
Rot. Bonds5

About methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate

methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate (PubChem CID 91269397) has the molecular formula C28H25ClN3O3+ and a molecular weight of 486.98 g/mol. Its IUPAC name is methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate
PubChem CID91269397
Molecular FormulaC28H25ClN3O3+
Molecular Weight486.98 g/mol
Exact Mass486.16
IUPAC Namemethyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)[n+](C)c2)nc2c3ccc(Cl)cc3n(Cc3ccc(OC)cc3)c12
InChIInChI=1S/C28H25ClN3O3/c1-17-5-8-19(16-31(17)2)24-14-23(28(33)35-4)27-26(30-24)22-12-9-20(29)13-25(22)32(27)15-18-6-10-21(34-3)11-7-18/h5-14,16H,15H2,1-4H3/q+1
InChIKeyYNHHPPGJENYMTP-UHFFFAOYSA-N
XLogP5.49
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate?
The IUPAC name of methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate (CID 91269397) is methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate?
The canonical SMILES for methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate is COC(=O)c1cc(-c2ccc(C)[n+](C)c2)nc2c3ccc(Cl)cc3n(Cc3ccc(OC)cc3)c12.
What is the InChIKey of methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate?
The InChIKey is YNHHPPGJENYMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN3O3/c1-17-5-8-19(16-31(17)2)24-14-23(28(33)35-4)27-26(30-24)22-12-9-20(29)13-25(22)32(27)15-18-6-10-21(34-3)11-7-18/h5-14,16H,15H2,1-4H3/q+1.
What are the key properties of methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate?
methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-(1,6-dimethylpyridin-1-ium-3-yl)-5-[(4-methoxyphenyl)methyl]pyrido[3,2-b]indole-4-carboxylate is sourced from PubChem (CID 91269397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).