[(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate

C23H23BrN2O4 — CID 44758809

IUPAC[(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1cc(C2c3[nH]c4ccccc4c3CCN2C(=O)[C@H](C)OC(C)=O)ccc1Br
InChIInChI=1S/C23H23BrN2O4/c1-13(30-14(2)27)23(28)26-11-10-17-16-6-4-5-7-19(16)25-21(17)22(26)15-8-9-18(24)20(12-15)29-3/h4-9,12-13,22,25H,10-11H2,1-3H3/t13-,22?/m0/s1
InChIKeyWQTQRFMPRQFASD-JHAYDQECSA-N
MW471.35 g/mol
LogP4.36
Rot. Bonds4

About [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate (PubChem CID 44758809) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate
PubChem CID44758809
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name[(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1cc(C2c3[nH]c4ccccc4c3CCN2C(=O)[C@H](C)OC(C)=O)ccc1Br
InChIInChI=1S/C23H23BrN2O4/c1-13(30-14(2)27)23(28)26-11-10-17-16-6-4-5-7-19(16)25-21(17)22(26)15-8-9-18(24)20(12-15)29-3/h4-9,12-13,22,25H,10-11H2,1-3H3/t13-,22?/m0/s1
InChIKeyWQTQRFMPRQFASD-JHAYDQECSA-N
XLogP4.36
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.36
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

(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one
CID 42121851
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
(3,4-dimethoxyphenyl)-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730448
(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730449
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
N-[4-[[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45192807
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate (CID 44758809) is [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate is COc1cc(C2c3[nH]c4ccccc4c3CCN2C(=O)[C@H](C)OC(C)=O)ccc1Br.
What is the InChIKey of [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is WQTQRFMPRQFASD-JHAYDQECSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-13(30-14(2)27)23(28)26-11-10-17-16-6-4-5-7-19(16)25-21(17)22(26)15-8-9-18(24)20(12-15)29-3/h4-9,12-13,22,25H,10-11H2,1-3H3/t13-,22?/m0/s1.
What are the key properties of [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 471.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-(4-bromo-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 44758809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).