2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid

C20H24N2O7S — CID 22719792

IUPAC2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
SMILESCOC(=O)C1(CS(=O)(=O)N2CCc3c(n(C(=O)O)c4ccccc34)C2)CCOCC1
InChIInChI=1S/C20H24N2O7S/c1-28-18(23)20(7-10-29-11-8-20)13-30(26,27)21-9-6-15-14-4-2-3-5-16(14)22(19(24)25)17(15)12-21/h2-5H,6-13H2,1H3,(H,24,25)
InChIKeyTVTHRQZCQATVAI-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.83
Rot. Bonds4

About 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid

2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid (PubChem CID 22719792) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
PubChem CID22719792
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
SMILESCOC(=O)C1(CS(=O)(=O)N2CCc3c(n(C(=O)O)c4ccccc34)C2)CCOCC1
InChIInChI=1S/C20H24N2O7S/c1-28-18(23)20(7-10-29-11-8-20)13-30(26,27)21-9-6-15-14-4-2-3-5-16(14)22(19(24)25)17(15)12-21/h2-5H,6-13H2,1H3,(H,24,25)
InChIKeyTVTHRQZCQATVAI-UHFFFAOYSA-N
XLogP1.83
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid with MolForge

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Related Compounds

2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
CID 22719787
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide
CID 167767367
N-(3-morpholin-4-ylpropyl)-2-[2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetamide
CID 18784585
2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid
CID 18784568
2-(2-butyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-oxoacetic acid
CID 90742631
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
methyl 4-(4-phenylmethoxypiperidin-1-yl)sulfonyloxane-4-carboxylate
CID 18723313
5-methyl-2-propylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 113089132
methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate
CID 10644691
methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate
CID 23251690
methyl 6'-oxospiro[1,3-dioxolane-2,9'-8,10-dihydro-7H-phenanthridine]-5'-carboxylate
CID 10757708
methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate
CID 18999163

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
The IUPAC name of 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid (CID 22719792) is 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
The canonical SMILES for 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid is COC(=O)C1(CS(=O)(=O)N2CCc3c(n(C(=O)O)c4ccccc34)C2)CCOCC1.
What is the InChIKey of 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
The InChIKey is TVTHRQZCQATVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-28-18(23)20(7-10-29-11-8-20)13-30(26,27)21-9-6-15-14-4-2-3-5-16(14)22(19(24)25)17(15)12-21/h2-5H,6-13H2,1H3,(H,24,25).
What are the key properties of 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid has a molecular weight of 436.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonyloxan-4-yl)methylsulfonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid is sourced from PubChem (CID 22719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).