[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C28H28ClFN2O3 — CID 88995027

IUPAC[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESC=CCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)OC2=C[C@H](C)C(F)C=C2)=CC(Cl)CC=4)cc1
InChIInChI=1S/C28H28ClFN2O3/c1-3-14-34-20-7-4-18(5-8-20)27-26-22(23-16-19(29)6-11-25(23)31-26)12-13-32(27)28(33)35-21-9-10-24(30)17(2)15-21/h3-5,7-11,15-17,19,24,27,31H,1,6,12-14H2,2H3/t17-,19?,24?,27?/m0/s1
InChIKeyRBXNLMGSFXZLPO-AWTSRJKKSA-N
MW494.99 g/mol
LogP4.66
Rot. Bonds5

About [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88995027) has the molecular formula C28H28ClFN2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID88995027
Molecular FormulaC28H28ClFN2O3
Molecular Weight494.99 g/mol
Exact Mass494.18
IUPAC Name[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESC=CCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)OC2=C[C@H](C)C(F)C=C2)=CC(Cl)CC=4)cc1
InChIInChI=1S/C28H28ClFN2O3/c1-3-14-34-20-7-4-18(5-8-20)27-26-22(23-16-19(29)6-11-25(23)31-26)12-13-32(27)28(33)35-21-9-10-24(30)17(2)15-21/h3-5,7-11,15-17,19,24,27,31H,1,6,12-14H2,2H3/t17-,19?,24?,27?/m0/s1
InChIKeyRBXNLMGSFXZLPO-AWTSRJKKSA-N
XLogP4.66
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.99
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 88995027) is [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is C=CCOc1ccc(C2c3[nH]c4c(c3CCN2C(=O)OC2=C[C@H](C)C(F)C=C2)=CC(Cl)CC=4)cc1.
What is the InChIKey of [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RBXNLMGSFXZLPO-AWTSRJKKSA-N. The full InChI is InChI=1S/C28H28ClFN2O3/c1-3-14-34-20-7-4-18(5-8-20)27-26-22(23-16-19(29)6-11-25(23)31-26)12-13-32(27)28(33)35-21-9-10-24(30)17(2)15-21/h3-5,7-11,15-17,19,24,27,31H,1,6,12-14H2,2H3/t17-,19?,24?,27?/m0/s1.
What are the key properties of [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
[(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 494.99 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl] 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88995027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).