1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid

C24H22N2O5 — CID 141337724

IUPAC1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)cc3c4ccccc4n(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C24H22N2O5/c1-24(2,3)31-23(29)26-19-8-6-5-7-16(19)17-13-18(22(27)28)25-20(21(17)26)14-9-11-15(30-4)12-10-14/h5-13H,1-4H3,(H,27,28)
InChIKeyRGWUJBGGEWOVED-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.35
Rot. Bonds3

About 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid

1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 141337724) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID141337724
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)cc3c4ccccc4n(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C24H22N2O5/c1-24(2,3)31-23(29)26-19-8-6-5-7-16(19)17-13-18(22(27)28)25-20(21(17)26)14-9-11-15(30-4)12-10-14/h5-13H,1-4H3,(H,27,28)
InChIKeyRGWUJBGGEWOVED-UHFFFAOYSA-N
XLogP5.35
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 78427312
methyl 9-methyl-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 11267059
tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 53468109
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone
CID 118727430
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
CID 139827234
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
1-O-tert-butyl 2-O-(2-iodo-5-methoxyphenyl) 3-methylindole-1,2-dicarboxylate
CID 146165886

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid (CID 141337724) is 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid is COc1ccc(-c2nc(C(=O)O)cc3c4ccccc4n(C(=O)OC(C)(C)C)c23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RGWUJBGGEWOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-24(2,3)31-23(29)26-19-8-6-5-7-16(19)17-13-18(22(27)28)25-20(21(17)26)14-9-11-15(30-4)12-10-14/h5-13H,1-4H3,(H,27,28).
What are the key properties of 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid?
1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 141337724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).