(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate

C19H22N2O4 — CID 70207438

IUPAC(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C3OC(=O)C1CCC1
InChIInChI=1S/C19H22N2O4/c1-11(22)21-9-8-14-15-10-13(24-2)6-7-16(15)20-17(14)18(21)25-19(23)12-4-3-5-12/h6-7,10,12,18,20H,3-5,8-9H2,1-2H3
InChIKeyYJNIKHIRMRZQDH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.92
Rot. Bonds3

About (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate

(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate (PubChem CID 70207438) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate.

Molecular Properties

Compound Name(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate
PubChem CID70207438
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C3OC(=O)C1CCC1
InChIInChI=1S/C19H22N2O4/c1-11(22)21-9-8-14-15-10-13(24-2)6-7-16(15)20-17(14)18(21)25-19(23)12-4-3-5-12/h6-7,10,12,18,20H,3-5,8-9H2,1-2H3
InChIKeyYJNIKHIRMRZQDH-UHFFFAOYSA-N
XLogP2.92
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92734696
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
cyclobutyl-(6-methoxy-2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197664
N-cyclohexyl-6-methoxy-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 17026746
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
7-methoxy-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872491
(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene
CID 6352277
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one
CID 54751084

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate?
The IUPAC name of (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate (CID 70207438) is (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate.
What is the SMILES notation for (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate?
The canonical SMILES for (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate is COc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C3OC(=O)C1CCC1.
What is the InChIKey of (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate?
The InChIKey is YJNIKHIRMRZQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(22)21-9-8-14-15-10-13(24-2)6-7-16(15)20-17(14)18(21)25-19(23)12-4-3-5-12/h6-7,10,12,18,20H,3-5,8-9H2,1-2H3.
What are the key properties of (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate?
(2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl) cyclobutanecarboxylate is sourced from PubChem (CID 70207438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).