2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid

C18H18N2O4 — CID 174682016

IUPAC2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cc(CC(=O)O)ncc21
InChIInChI=1S/C18H18N2O4/c1-18(2,3)24-17(23)20-14-7-5-4-6-12(14)13-8-11(9-16(21)22)19-10-15(13)20/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyLBNSZTHVUVAIQU-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.60
Rot. Bonds2

About 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid

2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid (PubChem CID 174682016) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
PubChem CID174682016
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cc(CC(=O)O)ncc21
InChIInChI=1S/C18H18N2O4/c1-18(2,3)24-17(23)20-14-7-5-4-6-12(14)13-8-11(9-16(21)22)19-10-15(13)20/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyLBNSZTHVUVAIQU-UHFFFAOYSA-N
XLogP3.60
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 141337720
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 78427442
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 141375007
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
CID 177415354

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid?
The IUPAC name of 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid (CID 174682016) is 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid is CC(C)(C)OC(=O)n1c2ccccc2c2cc(CC(=O)O)ncc21.
What is the InChIKey of 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid?
The InChIKey is LBNSZTHVUVAIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(2,3)24-17(23)20-14-7-5-4-6-12(14)13-8-11(9-16(21)22)19-10-15(13)20/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid?
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid has a molecular weight of 326.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid is sourced from PubChem (CID 174682016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).