ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol

C50H51F3N6O4 — CID 159227508

IUPACethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol
SMILESCC(=O)c1cc2c3ccccc3n(CCCF)c2cn1.CC(C)(O)c1cc2c3ccccc3n(CCCF)c2cn1.CCOC(=O)c1cc2c3ccccc3n(CCCF)c2cn1
InChIInChI=1S/C17H17FN2O2.C17H19FN2O.C16H15FN2O/c1-2-22-17(21)14-10-13-12-6-3-4-7-15(12)20(9-5-8-18)16(13)11-19-14;1-17(2,21)16-10-13-12-6-3-4-7-14(12)20(9-5-8-18)15(13)11-19-16;1-11(20)14-9-13-12-5-2-3-6-15(12)19(8-4-7-17)16(13)10-18-14/h3-4,6-7,10-11H,2,5,8-9H2,1H3;3-4,6-7,10-11,21H,5,8-9H2,1-2H3;2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyKSMAXNATSJCMBW-UHFFFAOYSA-N
MW856.99 g/mol
LogP11.25
Rot. Bonds13

About ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol

ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol (PubChem CID 159227508) has the molecular formula C50H51F3N6O4 and a molecular weight of 856.99 g/mol. Its IUPAC name is ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Nameethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol
PubChem CID159227508
Molecular FormulaC50H51F3N6O4
Molecular Weight856.99 g/mol
Exact Mass856.39
IUPAC Nameethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol
SMILESCC(=O)c1cc2c3ccccc3n(CCCF)c2cn1.CC(C)(O)c1cc2c3ccccc3n(CCCF)c2cn1.CCOC(=O)c1cc2c3ccccc3n(CCCF)c2cn1
InChIInChI=1S/C17H17FN2O2.C17H19FN2O.C16H15FN2O/c1-2-22-17(21)14-10-13-12-6-3-4-7-15(12)20(9-5-8-18)16(13)11-19-14;1-17(2,21)16-10-13-12-6-3-4-7-14(12)20(9-5-8-18)15(13)11-19-16;1-11(20)14-9-13-12-5-2-3-6-15(12)19(8-4-7-17)16(13)10-18-14/h3-4,6-7,10-11H,2,5,8-9H2,1H3;3-4,6-7,10-11,21H,5,8-9H2,1-2H3;2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyKSMAXNATSJCMBW-UHFFFAOYSA-N
XLogP11.25
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.99
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol with MolForge

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Related Compounds

1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
1,4-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)buta-1,3-diyne
CID 52949287
Methyl 9-[3-[4-[3-(3-methoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)propyl]piperazin-1-yl]propyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 145962601
Methyl 9-[3-[2-[3-(3-methoxycarbonyl-1-phenylpyrido[3,4-b]indol-9-yl)propyl-methylamino]ethyl-methylamino]propyl]-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 145962961
Ethyl 9-benzyl-beta-carboline-3-carboxylate
CID 13383905
Ethyl 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 16092377
9-Benzylpyrido[3,4-b]indole-3-carboxylic acid
CID 23112849
ethyl 9-pentyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 56651696
9-[(4-Fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 122187136
4-Ethyl-9-methyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 44319650
[1-[3-(Trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate
CID 127034082
Methyl 9-[4-[4-[4-(3-methoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)butyl]piperazin-1-yl]butyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 145960414

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol?
The IUPAC name of ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol (CID 159227508) is ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol?
The canonical SMILES for ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol is CC(=O)c1cc2c3ccccc3n(CCCF)c2cn1.CC(C)(O)c1cc2c3ccccc3n(CCCF)c2cn1.CCOC(=O)c1cc2c3ccccc3n(CCCF)c2cn1.
What is the InChIKey of ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol?
The InChIKey is KSMAXNATSJCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2.C17H19FN2O.C16H15FN2O/c1-2-22-17(21)14-10-13-12-6-3-4-7-15(12)20(9-5-8-18)16(13)11-19-14;1-17(2,21)16-10-13-12-6-3-4-7-14(12)20(9-5-8-18)15(13)11-19-16;1-11(20)14-9-13-12-5-2-3-6-15(12)19(8-4-7-17)16(13)10-18-14/h3-4,6-7,10-11H,2,5,8-9H2,1H3;3-4,6-7,10-11,21H,5,8-9H2,1-2H3;2-3,5-6,9-10H,4,7-8H2,1H3.
What are the key properties of ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol?
ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol has a molecular weight of 856.99 g/mol, XLogP of 11.25, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3-fluoropropyl)pyrido[3,4-b]indole-3-carboxylate;1-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]ethanone;2-[9-(3-fluoropropyl)pyrido[3,4-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 159227508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).