2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid

C22H23NO9 — CID 154722290

IUPAC2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCOC(=O)CCC1CC(C(=O)OC)(C(=O)OC)c2c(CC(=O)O)c3ccccc3n2C1=O
InChIInChI=1S/C22H23NO9/c1-30-17(26)9-8-12-11-22(20(28)31-2,21(29)32-3)18-14(10-16(24)25)13-6-4-5-7-15(13)23(18)19(12)27/h4-7,12H,8-11H2,1-3H3,(H,24,25)
InChIKeyMJSMAPCSGSHROR-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.47
Rot. Bonds7

About 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid

2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 154722290) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID154722290
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCOC(=O)CCC1CC(C(=O)OC)(C(=O)OC)c2c(CC(=O)O)c3ccccc3n2C1=O
InChIInChI=1S/C22H23NO9/c1-30-17(26)9-8-12-11-22(20(28)31-2,21(29)32-3)18-14(10-16(24)25)13-6-4-5-7-15(13)23(18)19(12)27/h4-7,12H,8-11H2,1-3H3,(H,24,25)
InChIKeyMJSMAPCSGSHROR-UHFFFAOYSA-N
XLogP1.47
TPSA138.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 7,10-dimethyl-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 135033462
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
CID 174472012
2-(1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82242835
2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid
CID 175177820
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
methyl 4-(1-hydroxyindol-3-yl)butanoate
CID 10900530
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
methyl 2-(1-hydroxyindol-3-yl)acetate
CID 15081201
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956
methyl 3-[(1S)-3-(3-chloroindazol-1-yl)-2,2-dimethylcyclobutyl]propanoate
CID 176717290
methyl 2-(2-methyl-1-pyridin-2-ylindol-3-yl)acetate
CID 132539705

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid (CID 154722290) is 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid is COC(=O)CCC1CC(C(=O)OC)(C(=O)OC)c2c(CC(=O)O)c3ccccc3n2C1=O.
What is the InChIKey of 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is MJSMAPCSGSHROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9/c1-30-17(26)9-8-12-11-22(20(28)31-2,21(29)32-3)18-14(10-16(24)25)13-6-4-5-7-15(13)23(18)19(12)27/h4-7,12H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 445.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(methoxycarbonyl)-7-(3-methoxy-3-oxopropyl)-6-oxo-7,8-dihydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 154722290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).