methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate

C26H19ClN4O5 — CID 162694981

IUPACmethyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(Cl)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C26H19ClN4O5/c1-35-19-9-6-15(7-10-19)14-30-21-13-17(26(32)36-2)8-11-20(21)22-23(27)28-24(29-25(22)30)16-4-3-5-18(12-16)31(33)34/h3-13H,14H2,1-2H3
InChIKeyXVIWTDGXEZDAOE-UHFFFAOYSA-N
MW502.91 g/mol
LogP5.66
Rot. Bonds6

About methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate

methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 162694981) has the molecular formula C26H19ClN4O5 and a molecular weight of 502.91 g/mol. Its IUPAC name is methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate
PubChem CID162694981
Molecular FormulaC26H19ClN4O5
Molecular Weight502.91 g/mol
Exact Mass502.10
IUPAC Namemethyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c3c(Cl)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C26H19ClN4O5/c1-35-19-9-6-15(7-10-19)14-30-21-13-17(26(32)36-2)8-11-20(21)22-23(27)28-24(29-25(22)30)16-4-3-5-18(12-16)31(33)34/h3-13H,14H2,1-2H3
InChIKeyXVIWTDGXEZDAOE-UHFFFAOYSA-N
XLogP5.66
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.91
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 163931769
methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate
CID 171842045
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847060
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
ethane;methyl 3-nitrobenzoate
CID 166455377
9-[(4-carbamoylphenyl)methyl]-7-(4-methoxyphenyl)carbazole-4-carboxamide
CID 174400022
methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
CID 87827390
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
CID 66292636
methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate (CID 162694981) is methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c3c(Cl)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1.
What is the InChIKey of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is XVIWTDGXEZDAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O5/c1-35-19-9-6-15(7-10-19)14-30-21-13-17(26(32)36-2)8-11-20(21)22-23(27)28-24(29-25(22)30)16-4-3-5-18(12-16)31(33)34/h3-13H,14H2,1-2H3.
What are the key properties of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 502.91 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 162694981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).