2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C41H46ClFN2O3 — CID 5154344

IUPAC2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C41H46ClFN2O3/c1-26-7-6-18-40(2)34(16-19-41(40,48)25-45-20-17-31-30-8-3-4-11-37(30)44-38(31)24-45)29-15-13-27(21-28(46)14-12-26)22-32(29)39(47)23-33-35(42)9-5-10-36(33)43/h3-5,7-11,13,15,22,28,34,44,46,48H,6,12,14,16-21,23-25H2,1-2H3
InChIKeyBPUGNNZUMKUSLV-UHFFFAOYSA-N
MW669.28 g/mol
LogP8.48
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 5154344) has the molecular formula C41H46ClFN2O3 and a molecular weight of 669.28 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
PubChem CID5154344
Molecular FormulaC41H46ClFN2O3
Molecular Weight669.28 g/mol
Exact Mass668.32
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C41H46ClFN2O3/c1-26-7-6-18-40(2)34(16-19-41(40,48)25-45-20-17-31-30-8-3-4-11-37(30)44-38(31)24-45)29-15-13-27(21-28(46)14-12-26)22-32(29)39(47)23-33-35(42)9-5-10-36(33)43/h3-5,7-11,13,15,22,28,34,44,46,48H,6,12,14,16-21,23-25H2,1-2H3
InChIKeyBPUGNNZUMKUSLV-UHFFFAOYSA-N
XLogP8.48
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.28
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 5154344) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is CC1=CCCC2(C)C(CCC2(O)CN2CCc3c([nH]c4ccccc34)C2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
The InChIKey is BPUGNNZUMKUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClFN2O3/c1-26-7-6-18-40(2)34(16-19-41(40,48)25-45-20-17-31-30-8-3-4-11-37(30)44-38(31)24-45)29-15-13-27(21-28(46)14-12-26)22-32(29)39(47)23-33-35(42)9-5-10-36(33)43/h3-5,7-11,13,15,22,28,34,44,46,48H,6,12,14,16-21,23-25H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 669.28 g/mol, XLogP of 8.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 5154344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).