methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

C24H27BrF2N2O2 — CID 163980045

IUPACmethyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CN1[C@H](C)Cc2c([nH]c3ccc(F)cc23)[C@H]1C1=C(C)C(Br)CC=C1F
InChIInChI=1S/C24H27BrF2N2O2/c1-12(24(30)31-4)11-29-13(2)9-17-16-10-15(26)5-8-20(16)28-22(17)23(29)21-14(3)18(25)6-7-19(21)27/h5,7-8,10,12-13,18,23,28H,6,9,11H2,1-4H3/t12?,13-,18?,23-/m1/s1
InChIKeySXOWHFQHUQKEAK-QIKQAKPGSA-N
MW493.39 g/mol
LogP5.74
Rot. Bonds4

About methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (PubChem CID 163980045) has the molecular formula C24H27BrF2N2O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
PubChem CID163980045
Molecular FormulaC24H27BrF2N2O2
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Namemethyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CN1[C@H](C)Cc2c([nH]c3ccc(F)cc23)[C@H]1C1=C(C)C(Br)CC=C1F
InChIInChI=1S/C24H27BrF2N2O2/c1-12(24(30)31-4)11-29-13(2)9-17-16-10-15(26)5-8-20(16)28-22(17)23(29)21-14(3)18(25)6-7-19(21)27/h5,7-8,10,12-13,18,23,28H,6,9,11H2,1-4H3/t12?,13-,18?,23-/m1/s1
InChIKeySXOWHFQHUQKEAK-QIKQAKPGSA-N
XLogP5.74
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 138726994
methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate
CID 142405341
(E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
CID 158777831
(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343554
methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 145426483
methyl (2R)-3-[1-[3-[2-(3,3-difluoropropylamino)ethoxy]-6-fluoro-2-methylphenyl]-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 135277042
propan-2-yl 2-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetate
CID 19741654
methyl (2R)-3-[(1S,3R)-6-fluoro-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
CID 146774886
1-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 135230867
(E)-3-[4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330740
methyl 3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoate
CID 138693617
1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130300773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (CID 163980045) is methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is COC(=O)C(C)CN1[C@H](C)Cc2c([nH]c3ccc(F)cc23)[C@H]1C1=C(C)C(Br)CC=C1F.
What is the InChIKey of methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The InChIKey is SXOWHFQHUQKEAK-QIKQAKPGSA-N. The full InChI is InChI=1S/C24H27BrF2N2O2/c1-12(24(30)31-4)11-29-13(2)9-17-16-10-15(26)5-8-20(16)28-22(17)23(29)21-14(3)18(25)6-7-19(21)27/h5,7-8,10,12-13,18,23,28H,6,9,11H2,1-4H3/t12?,13-,18?,23-/m1/s1.
What are the key properties of methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate has a molecular weight of 493.39 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,3R)-1-(3-bromo-6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 163980045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).